4-chloro-N-(2-cyclohexylpropyl)-N-[[2,3-difluoro-4-(1,3-oxazol-2-yl)phenyl]methyl]cyclohepta-1,3,5-triene-1-sulfonamide

C26H29ClF2N2O3S — CID 91165010

About 4-chloro-N-(2-cyclohexylpropyl)-N-[[2,3-difluoro-4-(1,3-oxazol-2-yl)phenyl]methyl]cyclohepta-1,3,5-triene-1-sulfonamide

4-chloro-N-(2-cyclohexylpropyl)-N-[[2,3-difluoro-4-(1,3-oxazol-2-yl)phenyl]methyl]cyclohepta-1,3,5-triene-1-sulfonamide (PubChem CID 91165010) has the molecular formula C26H29ClF2N2O3S and a molecular weight of 523.05 g/mol. Its IUPAC name is 4-chloro-N-(2-cyclohexylpropyl)-N-[[2,3-difluoro-4-(1,3-oxazol-2-yl)phenyl]methyl]cyclohepta-1,3,5-triene-1-sulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-(2-cyclohexylpropyl)-N-[[2,3-difluoro-4-(1,3-oxazol-2-yl)phenyl]methyl]cyclohepta-1,3,5-triene-1-sulfonamide
• PubChem CID: 91165010
• Molecular Formula: C26H29ClF2N2O3S
• Molecular Weight: 523.05 g/mol
• Exact Mass: 522.16
• IUPAC Name: 4-chloro-N-(2-cyclohexylpropyl)-N-[[2,3-difluoro-4-(1,3-oxazol-2-yl)phenyl]methyl]cyclohepta-1,3,5-triene-1-sulfonamide
• SMILES: CC(CN(Cc1ccc(-c2ncco2)c(F)c1F)S(=O)(=O)C1=CC=C(Cl)C=CC1)C1CCCCC1
• InChI: InChI=1S/C26H29ClF2N2O3S/c1-18(19-6-3-2-4-7-19)16-31(35(32,33)22-9-5-8-21(27)11-12-22)17-20-10-13-23(25(29)24(20)28)26-30-14-15-34-26/h5,8,10-15,18-19H,2-4,6-7,9,16-17H2,1H3
• InChIKey: UGEJJDFTGBCVIC-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 63.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.05
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-cyclohexylpropyl)-N-[[2,3-difluoro-4-(1,3-oxazol-2-yl)phenyl]methyl]cyclohepta-1,3,5-triene-1-sulfonamide?

The IUPAC name of 4-chloro-N-(2-cyclohexylpropyl)-N-[[2,3-difluoro-4-(1,3-oxazol-2-yl)phenyl]methyl]cyclohepta-1,3,5-triene-1-sulfonamide (CID 91165010) is 4-chloro-N-(2-cyclohexylpropyl)-N-[[2,3-difluoro-4-(1,3-oxazol-2-yl)phenyl]methyl]cyclohepta-1,3,5-triene-1-sulfonamide.

What is the SMILES notation for 4-chloro-N-(2-cyclohexylpropyl)-N-[[2,3-difluoro-4-(1,3-oxazol-2-yl)phenyl]methyl]cyclohepta-1,3,5-triene-1-sulfonamide?

The canonical SMILES for 4-chloro-N-(2-cyclohexylpropyl)-N-[[2,3-difluoro-4-(1,3-oxazol-2-yl)phenyl]methyl]cyclohepta-1,3,5-triene-1-sulfonamide is CC(CN(Cc1ccc(-c2ncco2)c(F)c1F)S(=O)(=O)C1=CC=C(Cl)C=CC1)C1CCCCC1.

What is the InChIKey of 4-chloro-N-(2-cyclohexylpropyl)-N-[[2,3-difluoro-4-(1,3-oxazol-2-yl)phenyl]methyl]cyclohepta-1,3,5-triene-1-sulfonamide?

The InChIKey is UGEJJDFTGBCVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF2N2O3S/c1-18(19-6-3-2-4-7-19)16-31(35(32,33)22-9-5-8-21(27)11-12-22)17-20-10-13-23(25(29)24(20)28)26-30-14-15-34-26/h5,8,10-15,18-19H,2-4,6-7,9,16-17H2,1H3.

What are the key properties of 4-chloro-N-(2-cyclohexylpropyl)-N-[[2,3-difluoro-4-(1,3-oxazol-2-yl)phenyl]methyl]cyclohepta-1,3,5-triene-1-sulfonamide?

4-chloro-N-(2-cyclohexylpropyl)-N-[[2,3-difluoro-4-(1,3-oxazol-2-yl)phenyl]methyl]cyclohepta-1,3,5-triene-1-sulfonamide has a molecular weight of 523.05 g/mol, XLogP of 6.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-(2-cyclohexylpropyl)-N-[[2,3-difluoro-4-(1,3-oxazol-2-yl)phenyl]methyl]cyclohepta-1,3,5-triene-1-sulfonamide is sourced from PubChem (CID 91165010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).