3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-(1-pyridin-3-ylethyl)benzamide

C31H29Cl2FN4O3S — CID 67238631

IUPAC3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-(1-pyridin-3-ylethyl)benzamide
SMILESCC(NC(=O)c1cc(F)cc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1)c1cccnc1
InChIInChI=1S/C31H29Cl2FN4O3S/c1-20(24-3-2-12-35-16-24)36-31(39)25-13-28(34)15-29(14-25)37-42(40,41)19-21-17-38(18-21)30(22-4-8-26(32)9-5-22)23-6-10-27(33)11-7-23/h2-16,20-21,30,37H,17-19H2,1H3,(H,36,39)
InChIKeyUXJRVAWCLRSOMQ-UHFFFAOYSA-N
MW627.57 g/mol
LogP6.48
Rot. Bonds10

About 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-(1-pyridin-3-ylethyl)benzamide

3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-(1-pyridin-3-ylethyl)benzamide (PubChem CID 67238631) has the molecular formula C31H29Cl2FN4O3S and a molecular weight of 627.57 g/mol. Its IUPAC name is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-(1-pyridin-3-ylethyl)benzamide.

Molecular Properties

Compound Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-(1-pyridin-3-ylethyl)benzamide
PubChem CID67238631
Molecular FormulaC31H29Cl2FN4O3S
Molecular Weight627.57 g/mol
Exact Mass626.13
IUPAC Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-(1-pyridin-3-ylethyl)benzamide
SMILESCC(NC(=O)c1cc(F)cc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1)c1cccnc1
InChIInChI=1S/C31H29Cl2FN4O3S/c1-20(24-3-2-12-35-16-24)36-31(39)25-13-28(34)15-29(14-25)37-42(40,41)19-21-17-38(18-21)30(22-4-8-26(32)9-5-22)23-6-10-27(33)11-7-23/h2-16,20-21,30,37H,17-19H2,1H3,(H,36,39)
InChIKeyUXJRVAWCLRSOMQ-UHFFFAOYSA-N
XLogP6.48
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.57
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-(1-pyridin-3-ylethyl)benzamide?
The IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-(1-pyridin-3-ylethyl)benzamide (CID 67238631) is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-(1-pyridin-3-ylethyl)benzamide.
What is the SMILES notation for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-(1-pyridin-3-ylethyl)benzamide?
The canonical SMILES for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-(1-pyridin-3-ylethyl)benzamide is CC(NC(=O)c1cc(F)cc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1)c1cccnc1.
What is the InChIKey of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-(1-pyridin-3-ylethyl)benzamide?
The InChIKey is UXJRVAWCLRSOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2FN4O3S/c1-20(24-3-2-12-35-16-24)36-31(39)25-13-28(34)15-29(14-25)37-42(40,41)19-21-17-38(18-21)30(22-4-8-26(32)9-5-22)23-6-10-27(33)11-7-23/h2-16,20-21,30,37H,17-19H2,1H3,(H,36,39).
What are the key properties of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-(1-pyridin-3-ylethyl)benzamide?
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-(1-pyridin-3-ylethyl)benzamide has a molecular weight of 627.57 g/mol, XLogP of 6.48, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-(1-pyridin-3-ylethyl)benzamide is sourced from PubChem (CID 67238631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).