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Chemical ID: 3891885
Chemical ID:
3891885
Name [?]:
4-azepan-1-ylsulfonyl-N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]benzenesulfonamide
SMILES [?]:
CCOc1ccc(cc1)CN(C2CC2)S(=O)(=O)c3ccc(cc3)S(=O)(=O)N4CCCCCC4
InChi [?]:
InChI=1/C24H32N2O5S2/c1-2-31-22-11-7-20(8-12-22)19-26(21-9-10-21)33(29,30)24-15-13-23(14-16-24)32(27,28)25-17-5-3-4-6-18-25/h7-8,11-16,21H,2-6,9-10,17-19H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,30,31,29,32,6,8,13,14,5,9,20,22,19,23,28,33,10,7,12,4,21,18,27,11,25,26,16,17,3,24,15/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(27,28)(29,30)/CRV:32.6,33.6/rA:33cCCOCCCCCCCNCCCSOOCCCCCCSOONCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;s12s13;s11;d15;d15;s15;s18;d19;s20;d21;d18s22;s21;d24;d24;s24;s27;s28;s29;s30;s31;s27s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H32N2O5S2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.542 |
Area: | 693.367 |
Solvation: | -4.79217 |
Coulombic: | -22.8106 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 492.653 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 4.01 |
LogP (Chemaxon): | 3.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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