4-chloro-3-[(1R,4S)-4-hydroxy-4-(methanesulfonamidomethyl)-3-methyl-5-methylidenecyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide

C23H24ClF3N2O4S2 — CID 130402310

About 4-chloro-3-[(1R,4S)-4-hydroxy-4-(methanesulfonamidomethyl)-3-methyl-5-methylidenecyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[(1R,4S)-4-hydroxy-4-(methanesulfonamidomethyl)-3-methyl-5-methylidenecyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 130402310) has the molecular formula C23H24ClF3N2O4S2 and a molecular weight of 549.04 g/mol. Its IUPAC name is 4-chloro-3-[(1R,4S)-4-hydroxy-4-(methanesulfonamidomethyl)-3-methyl-5-methylidenecyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[(1R,4S)-4-hydroxy-4-(methanesulfonamidomethyl)-3-methyl-5-methylidenecyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
• PubChem CID: 130402310
• Molecular Formula: C23H24ClF3N2O4S2
• Molecular Weight: 549.04 g/mol
• Exact Mass: 548.08
• IUPAC Name: 4-chloro-3-[(1R,4S)-4-hydroxy-4-(methanesulfonamidomethyl)-3-methyl-5-methylidenecyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
• SMILES: C=C1C[C@H](Sc2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2Cl)CC(C)[C@@]1(O)CNS(C)(=O)=O
• InChI: InChI=1S/C23H24ClF3N2O4S2/c1-12-6-16(7-13(2)23(12,31)11-28-35(3,32)33)34-20-8-14(4-5-17(20)24)22(30)29-15-9-18(25)21(27)19(26)10-15/h4-5,8-10,13,16,28,31H,1,6-7,11H2,2-3H3,(H,29,30)/t13?,16-,23+/m0/s1
• InChIKey: PHDUNQXBYRRTEL-VQGGCRBQSA-N
• XLogP: 4.74
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.04
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(1R,4S)-4-hydroxy-4-(methanesulfonamidomethyl)-3-methyl-5-methylidenecyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?

The IUPAC name of 4-chloro-3-[(1R,4S)-4-hydroxy-4-(methanesulfonamidomethyl)-3-methyl-5-methylidenecyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide (CID 130402310) is 4-chloro-3-[(1R,4S)-4-hydroxy-4-(methanesulfonamidomethyl)-3-methyl-5-methylidenecyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide.

What is the SMILES notation for 4-chloro-3-[(1R,4S)-4-hydroxy-4-(methanesulfonamidomethyl)-3-methyl-5-methylidenecyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?

The canonical SMILES for 4-chloro-3-[(1R,4S)-4-hydroxy-4-(methanesulfonamidomethyl)-3-methyl-5-methylidenecyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide is C=C1C[C@H](Sc2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2Cl)CC(C)[C@@]1(O)CNS(C)(=O)=O.

What is the InChIKey of 4-chloro-3-[(1R,4S)-4-hydroxy-4-(methanesulfonamidomethyl)-3-methyl-5-methylidenecyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?

The InChIKey is PHDUNQXBYRRTEL-VQGGCRBQSA-N. The full InChI is InChI=1S/C23H24ClF3N2O4S2/c1-12-6-16(7-13(2)23(12,31)11-28-35(3,32)33)34-20-8-14(4-5-17(20)24)22(30)29-15-9-18(25)21(27)19(26)10-15/h4-5,8-10,13,16,28,31H,1,6-7,11H2,2-3H3,(H,29,30)/t13?,16-,23+/m0/s1.

What are the key properties of 4-chloro-3-[(1R,4S)-4-hydroxy-4-(methanesulfonamidomethyl)-3-methyl-5-methylidenecyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?

4-chloro-3-[(1R,4S)-4-hydroxy-4-(methanesulfonamidomethyl)-3-methyl-5-methylidenecyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 549.04 g/mol, XLogP of 4.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[(1R,4S)-4-hydroxy-4-(methanesulfonamidomethyl)-3-methyl-5-methylidenecyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 130402310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).