Chemical ID: 5223073

Cc1ccc(cc1)S(=O)(=O)NCC(CNS(=O)(=O)c2ccc(cc2)C)C(C)(C)C
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

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Descriptor Annotations

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