1-(5-chlorothiophen-2-yl)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)piperidine-4-carboxamide

C23H20ClN3O3S3 — CID 16830616

About 1-(5-chlorothiophen-2-yl)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)piperidine-4-carboxamide

1-(5-chlorothiophen-2-yl)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)piperidine-4-carboxamide (PubChem CID 16830616) has the molecular formula C23H20ClN3O3S3 and a molecular weight of 518.09 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)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)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)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)piperidine-4-carboxamide
• PubChem CID: 16830616
• Molecular Formula: C23H20ClN3O3S3
• Molecular Weight: 518.09 g/mol
• Exact Mass: 517.04
• IUPAC Name: 1-(5-chlorothiophen-2-yl)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)piperidine-4-carboxamide
• SMILES: O=C(Nc1nc2c(cc3c4c(cccc42)CC3)s1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
• InChI: InChI=1S/C23H20ClN3O3S3/c24-18-6-7-19(32-18)33(29,30)27-10-8-14(9-11-27)22(28)26-23-25-21-16-3-1-2-13-4-5-15(20(13)16)12-17(21)31-23/h1-3,6-7,12,14H,4-5,8-11H2,(H,25,26,28)
• InChIKey: NLZMIEDBMFCJDE-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.09
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)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)piperidine-4-carboxamide?

The IUPAC name of 1-(5-chlorothiophen-2-yl)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)piperidine-4-carboxamide (CID 16830616) is 1-(5-chlorothiophen-2-yl)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)piperidine-4-carboxamide.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)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)piperidine-4-carboxamide?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)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)piperidine-4-carboxamide is O=C(Nc1nc2c(cc3c4c(cccc42)CC3)s1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)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)piperidine-4-carboxamide?

The InChIKey is NLZMIEDBMFCJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S3/c24-18-6-7-19(32-18)33(29,30)27-10-8-14(9-11-27)22(28)26-23-25-21-16-3-1-2-13-4-5-15(20(13)16)12-17(21)31-23/h1-3,6-7,12,14H,4-5,8-11H2,(H,25,26,28).

What are the key properties of 1-(5-chlorothiophen-2-yl)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)piperidine-4-carboxamide?

1-(5-chlorothiophen-2-yl)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)piperidine-4-carboxamide has a molecular weight of 518.09 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)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)piperidine-4-carboxamide is sourced from PubChem (CID 16830616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).