4-(4-chlorophenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)butanamide

C23H19ClN2O3S2 — CID 41319585

IUPAC4-(4-chlorophenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)butanamide
SMILESO=C(CCCS(=O)(=O)c1ccc(Cl)cc1)Nc1nc2c(cc3c4c(cccc42)CC3)s1
InChIInChI=1S/C23H19ClN2O3S2/c24-16-8-10-17(11-9-16)31(28,29)12-2-5-20(27)25-23-26-22-18-4-1-3-14-6-7-15(21(14)18)13-19(22)30-23/h1,3-4,8-11,13H,2,5-7,12H2,(H,25,26,27)
InChIKeyVJYQLROYUNZIFB-UHFFFAOYSA-N
MW471.00 g/mol
LogP5.39
Rot. Bonds6

About 4-(4-chlorophenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)butanamide

4-(4-chlorophenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)butanamide (PubChem CID 41319585) has the molecular formula C23H19ClN2O3S2 and a molecular weight of 471.00 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)butanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)butanamide
PubChem CID41319585
Molecular FormulaC23H19ClN2O3S2
Molecular Weight471.00 g/mol
Exact Mass470.05
IUPAC Name4-(4-chlorophenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)butanamide
SMILESO=C(CCCS(=O)(=O)c1ccc(Cl)cc1)Nc1nc2c(cc3c4c(cccc42)CC3)s1
InChIInChI=1S/C23H19ClN2O3S2/c24-16-8-10-17(11-9-16)31(28,29)12-2-5-20(27)25-23-26-22-18-4-1-3-14-6-7-15(21(14)18)13-19(22)30-23/h1,3-4,8-11,13H,2,5-7,12H2,(H,25,26,27)
InChIKeyVJYQLROYUNZIFB-UHFFFAOYSA-N
XLogP5.39
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.00
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(4-chlorophenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)butanamide with MolForge

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Related Compounds

N-(4-bromo-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonylbutanamide
CID 18586072
4-(4-chlorophenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide
CID 41320140
4-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide
CID 16938525
2-(5-chlorothiophen-2-yl)-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)acetamide
CID 41340489
4-(4-chlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)butanamide
CID 41319706
1-(3,4-dichlorophenyl)-3-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)urea
CID 121080546
3-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 16938501
1-[(4-fluorophenyl)methyl]-3-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)urea
CID 121082272
4-[bis(2-cyanoethyl)sulfamoyl]-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide
CID 4294054
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide
CID 4524435
3-(4-chlorophenyl)sulfonyl-N-(4,7-dichloro-1,3-benzothiazol-2-yl)propanamide
CID 41151675
3-(benzenesulfonyl)-N-benzo[e][1,3]benzothiazol-2-ylpropanamide
CID 7202553

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)butanamide?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)butanamide (CID 41319585) is 4-(4-chlorophenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)butanamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)butanamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)butanamide is O=C(CCCS(=O)(=O)c1ccc(Cl)cc1)Nc1nc2c(cc3c4c(cccc42)CC3)s1.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)butanamide?
The InChIKey is VJYQLROYUNZIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3S2/c24-16-8-10-17(11-9-16)31(28,29)12-2-5-20(27)25-23-26-22-18-4-1-3-14-6-7-15(21(14)18)13-19(22)30-23/h1,3-4,8-11,13H,2,5-7,12H2,(H,25,26,27).
What are the key properties of 4-(4-chlorophenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)butanamide?
4-(4-chlorophenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)butanamide has a molecular weight of 471.00 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)butanamide is sourced from PubChem (CID 41319585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).