N-[1-[4-(methanesulfonamido)but-2-enoyl]piperidin-3-yl]-5-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C32H32N6O6S2 — CID 175821072

About N-[1-[4-(methanesulfonamido)but-2-enoyl]piperidin-3-yl]-5-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

N-[1-[4-(methanesulfonamido)but-2-enoyl]piperidin-3-yl]-5-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175821072) has the molecular formula C32H32N6O6S2 and a molecular weight of 660.78 g/mol. Its IUPAC name is N-[1-[4-(methanesulfonamido)but-2-enoyl]piperidin-3-yl]-5-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-(methanesulfonamido)but-2-enoyl]piperidin-3-yl]-5-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 175821072
• Molecular Formula: C32H32N6O6S2
• Molecular Weight: 660.78 g/mol
• Exact Mass: 660.18
• IUPAC Name: N-[1-[4-(methanesulfonamido)but-2-enoyl]piperidin-3-yl]-5-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: Cc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2ccnc3sc(C(=O)NC4CCCN(C(=O)C=CCNS(C)(=O)=O)C4)c1c23
• InChI: InChI=1S/C32H32N6O6S2/c1-20-18-23(44-22-9-4-3-5-10-22)12-13-25(20)38-28-27-24(36-32(38)41)14-16-33-31(27)45-29(28)30(40)35-21-8-7-17-37(19-21)26(39)11-6-15-34-46(2,42)43/h3-6,9-14,16,18,21,34H,7-8,15,17,19H2,1-2H3,(H,35,40)(H,36,41)
• InChIKey: RHQGSKXTZGWCIF-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 150.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.78
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(methanesulfonamido)but-2-enoyl]piperidin-3-yl]-5-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of N-[1-[4-(methanesulfonamido)but-2-enoyl]piperidin-3-yl]-5-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175821072) is N-[1-[4-(methanesulfonamido)but-2-enoyl]piperidin-3-yl]-5-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for N-[1-[4-(methanesulfonamido)but-2-enoyl]piperidin-3-yl]-5-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for N-[1-[4-(methanesulfonamido)but-2-enoyl]piperidin-3-yl]-5-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2ccnc3sc(C(=O)NC4CCCN(C(=O)C=CCNS(C)(=O)=O)C4)c1c23.

What is the InChIKey of N-[1-[4-(methanesulfonamido)but-2-enoyl]piperidin-3-yl]-5-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is RHQGSKXTZGWCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O6S2/c1-20-18-23(44-22-9-4-3-5-10-22)12-13-25(20)38-28-27-24(36-32(38)41)14-16-33-31(27)45-29(28)30(40)35-21-8-7-17-37(19-21)26(39)11-6-15-34-46(2,42)43/h3-6,9-14,16,18,21,34H,7-8,15,17,19H2,1-2H3,(H,35,40)(H,36,41).

What are the key properties of N-[1-[4-(methanesulfonamido)but-2-enoyl]piperidin-3-yl]-5-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

N-[1-[4-(methanesulfonamido)but-2-enoyl]piperidin-3-yl]-5-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 660.78 g/mol, XLogP of 4.91, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(methanesulfonamido)but-2-enoyl]piperidin-3-yl]-5-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175821072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).