(1S,2R,10R,11S,12S)-10-phenyl-N-(4-piperidin-1-ylsulfonylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide

C32H35N3O3S — CID 126186788

About (1S,2R,10R,11S,12S)-10-phenyl-N-(4-piperidin-1-ylsulfonylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide

(1S,2R,10R,11S,12S)-10-phenyl-N-(4-piperidin-1-ylsulfonylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (PubChem CID 126186788) has the molecular formula C32H35N3O3S and a molecular weight of 541.72 g/mol. Its IUPAC name is (1S,2R,10R,11S,12S)-10-phenyl-N-(4-piperidin-1-ylsulfonylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,10R,11S,12S)-10-phenyl-N-(4-piperidin-1-ylsulfonylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
• PubChem CID: 126186788
• Molecular Formula: C32H35N3O3S
• Molecular Weight: 541.72 g/mol
• Exact Mass: 541.24
• IUPAC Name: (1S,2R,10R,11S,12S)-10-phenyl-N-(4-piperidin-1-ylsulfonylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
• SMILES: O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2
• InChI: InChI=1S/C32H35N3O3S/c36-32(33-25-12-14-26(15-13-25)39(37,38)35-17-5-2-6-18-35)24-11-16-28-27(20-24)29-22-9-10-23(19-22)30(29)31(34-28)21-7-3-1-4-8-21/h1,3-4,7-8,11-16,20,22-23,29-31,34H,2,5-6,9-10,17-19H2,(H,33,36)/t22-,23-,29-,30-,31-/m0/s1
• InChIKey: YXXDTEKQKIYQHW-RLWFOIIBSA-N
• XLogP: 6.41
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.72
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S,2R,10R,11S,12S)-10-phenyl-N-(4-piperidin-1-ylsulfonylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?

The IUPAC name of (1S,2R,10R,11S,12S)-10-phenyl-N-(4-piperidin-1-ylsulfonylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (CID 126186788) is (1S,2R,10R,11S,12S)-10-phenyl-N-(4-piperidin-1-ylsulfonylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide.

What is the SMILES notation for (1S,2R,10R,11S,12S)-10-phenyl-N-(4-piperidin-1-ylsulfonylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?

The canonical SMILES for (1S,2R,10R,11S,12S)-10-phenyl-N-(4-piperidin-1-ylsulfonylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2.

What is the InChIKey of (1S,2R,10R,11S,12S)-10-phenyl-N-(4-piperidin-1-ylsulfonylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?

The InChIKey is YXXDTEKQKIYQHW-RLWFOIIBSA-N. The full InChI is InChI=1S/C32H35N3O3S/c36-32(33-25-12-14-26(15-13-25)39(37,38)35-17-5-2-6-18-35)24-11-16-28-27(20-24)29-22-9-10-23(19-22)30(29)31(34-28)21-7-3-1-4-8-21/h1,3-4,7-8,11-16,20,22-23,29-31,34H,2,5-6,9-10,17-19H2,(H,33,36)/t22-,23-,29-,30-,31-/m0/s1.

What are the key properties of (1S,2R,10R,11S,12S)-10-phenyl-N-(4-piperidin-1-ylsulfonylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?

(1S,2R,10R,11S,12S)-10-phenyl-N-(4-piperidin-1-ylsulfonylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide has a molecular weight of 541.72 g/mol, XLogP of 6.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,10R,11S,12S)-10-phenyl-N-(4-piperidin-1-ylsulfonylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is sourced from PubChem (CID 126186788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).