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Chemical ID: 5223073
Chemical ID:
5223073
Name [?]:
N-[3,3-dimethyl-2-(p-tolylsulfonylaminomethyl)butyl]-4-methyl-benzenesulfonamide
SMILES [?]:
Cc1ccc(cc1)S(=O)(=O)NCC(CNS(=O)(=O)c2ccc(cc2)C)C(C)(C)C
InChi [?]:
InChI=1/C21H30N2O4S2/c1-16-6-10-19(11-7-16)28(24,25)22-14-18(21(3,4)5)15-23-29(26,27)20-12-8-17(2)9-13-20/h6-13,18,22-23H,14-15H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,25,27,28,29,3,7,21,23,4,6,20,24,12,14,2,22,13,5,19,26,11,15,9,10,17,18,8,16/E:(1,2)(3,4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(19,20)(22,23)(24,25,26,27)(28,29)/CRV:28.6,29.6/rA:29nCCCCCCCSOONCCCNSOOCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;s13;s14;s15;d16;d16;s16;s19;d20;s21;d22;d19s23;s22;s13;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H30N2O4S2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.2459 |
Area: | 656.698 |
Solvation: | -3.17152 |
Coulombic: | -26.763 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 438.606 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.74 |
LogP (Chemaxon): | 4.32 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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