N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-1-[1-(3,5-difluorophenyl)cyclohexa-2,4-dien-1-yl]methanesulfonamide

C29H26Cl2F2N2O2S — CID 150448973

About N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-1-[1-(3,5-difluorophenyl)cyclohexa-2,4-dien-1-yl]methanesulfonamide

N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-1-[1-(3,5-difluorophenyl)cyclohexa-2,4-dien-1-yl]methanesulfonamide (PubChem CID 150448973) has the molecular formula C29H26Cl2F2N2O2S and a molecular weight of 575.51 g/mol. Its IUPAC name is N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-1-[1-(3,5-difluorophenyl)cyclohexa-2,4-dien-1-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-1-[1-(3,5-difluorophenyl)cyclohexa-2,4-dien-1-yl]methanesulfonamide
• PubChem CID: 150448973
• Molecular Formula: C29H26Cl2F2N2O2S
• Molecular Weight: 575.51 g/mol
• Exact Mass: 574.11
• IUPAC Name: N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-1-[1-(3,5-difluorophenyl)cyclohexa-2,4-dien-1-yl]methanesulfonamide
• SMILES: O=S(=O)(CC1(c2cc(F)cc(F)c2)C=CC=CC1)NC1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C29H26Cl2F2N2O2S/c30-23-8-4-20(5-9-23)28(21-6-10-24(31)11-7-21)35-17-27(18-35)34-38(36,37)19-29(12-2-1-3-13-29)22-14-25(32)16-26(33)15-22/h1-12,14-16,27-28,34H,13,17-19H2
• InChIKey: HNJJLAOZXVJACS-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.51
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-1-[1-(3,5-difluorophenyl)cyclohexa-2,4-dien-1-yl]methanesulfonamide?

The IUPAC name of N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-1-[1-(3,5-difluorophenyl)cyclohexa-2,4-dien-1-yl]methanesulfonamide (CID 150448973) is N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-1-[1-(3,5-difluorophenyl)cyclohexa-2,4-dien-1-yl]methanesulfonamide.

What is the SMILES notation for N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-1-[1-(3,5-difluorophenyl)cyclohexa-2,4-dien-1-yl]methanesulfonamide?

The canonical SMILES for N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-1-[1-(3,5-difluorophenyl)cyclohexa-2,4-dien-1-yl]methanesulfonamide is O=S(=O)(CC1(c2cc(F)cc(F)c2)C=CC=CC1)NC1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1.

What is the InChIKey of N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-1-[1-(3,5-difluorophenyl)cyclohexa-2,4-dien-1-yl]methanesulfonamide?

The InChIKey is HNJJLAOZXVJACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2F2N2O2S/c30-23-8-4-20(5-9-23)28(21-6-10-24(31)11-7-21)35-17-27(18-35)34-38(36,37)19-29(12-2-1-3-13-29)22-14-25(32)16-26(33)15-22/h1-12,14-16,27-28,34H,13,17-19H2.

What are the key properties of N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-1-[1-(3,5-difluorophenyl)cyclohexa-2,4-dien-1-yl]methanesulfonamide?

N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-1-[1-(3,5-difluorophenyl)cyclohexa-2,4-dien-1-yl]methanesulfonamide has a molecular weight of 575.51 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-1-[1-(3,5-difluorophenyl)cyclohexa-2,4-dien-1-yl]methanesulfonamide is sourced from PubChem (CID 150448973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).