3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-hydroxy-2-pyridin-4-ylethyl)benzamide

C31H29Cl2FN4O4S — CID 67239291

IUPAC3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-hydroxy-2-pyridin-4-ylethyl)benzamide
SMILESCS(=O)(=O)N(c1cc(F)cc(C(=O)NCC(O)c2ccncc2)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C31H29Cl2FN4O4S/c1-43(41,42)38(27-15-23(14-26(34)16-27)31(40)36-17-29(39)20-10-12-35-13-11-20)28-18-37(19-28)30(21-2-6-24(32)7-3-21)22-4-8-25(33)9-5-22/h2-16,28-30,39H,17-19H2,1H3,(H,36,40)
InChIKeyFQUDNFIPSRTAQG-UHFFFAOYSA-N
MW643.57 g/mol
LogP5.23
Rot. Bonds10

About 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-hydroxy-2-pyridin-4-ylethyl)benzamide

3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-hydroxy-2-pyridin-4-ylethyl)benzamide (PubChem CID 67239291) has the molecular formula C31H29Cl2FN4O4S and a molecular weight of 643.57 g/mol. Its IUPAC name is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-hydroxy-2-pyridin-4-ylethyl)benzamide.

Molecular Properties

Compound Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-hydroxy-2-pyridin-4-ylethyl)benzamide
PubChem CID67239291
Molecular FormulaC31H29Cl2FN4O4S
Molecular Weight643.57 g/mol
Exact Mass642.13
IUPAC Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-hydroxy-2-pyridin-4-ylethyl)benzamide
SMILESCS(=O)(=O)N(c1cc(F)cc(C(=O)NCC(O)c2ccncc2)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C31H29Cl2FN4O4S/c1-43(41,42)38(27-15-23(14-26(34)16-27)31(40)36-17-29(39)20-10-12-35-13-11-20)28-18-37(19-28)30(21-2-6-24(32)7-3-21)22-4-8-25(33)9-5-22/h2-16,28-30,39H,17-19H2,1H3,(H,36,40)
InChIKeyFQUDNFIPSRTAQG-UHFFFAOYSA-N
XLogP5.23
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.57
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(2-hydroxy-2-pyridin-4-ylethyl)benzamide?
The IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-hydroxy-2-pyridin-4-ylethyl)benzamide (CID 67239291) is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-hydroxy-2-pyridin-4-ylethyl)benzamide.
What is the SMILES notation for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-hydroxy-2-pyridin-4-ylethyl)benzamide?
The canonical SMILES for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-hydroxy-2-pyridin-4-ylethyl)benzamide is CS(=O)(=O)N(c1cc(F)cc(C(=O)NCC(O)c2ccncc2)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-hydroxy-2-pyridin-4-ylethyl)benzamide?
The InChIKey is FQUDNFIPSRTAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2FN4O4S/c1-43(41,42)38(27-15-23(14-26(34)16-27)31(40)36-17-29(39)20-10-12-35-13-11-20)28-18-37(19-28)30(21-2-6-24(32)7-3-21)22-4-8-25(33)9-5-22/h2-16,28-30,39H,17-19H2,1H3,(H,36,40).
What are the key properties of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-hydroxy-2-pyridin-4-ylethyl)benzamide?
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-hydroxy-2-pyridin-4-ylethyl)benzamide has a molecular weight of 643.57 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 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-(2-hydroxy-2-pyridin-4-ylethyl)benzamide is sourced from PubChem (CID 67239291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).