N-[1-[3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxybenzoyl]azetidin-3-yl]acetamide

C25H21ClF2N2O5S — CID 159742825

IUPACN-[1-[3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxybenzoyl]azetidin-3-yl]acetamide
SMILESCC(=O)NC1CN(C(=O)c2cc(Cl)c(O)c(S(=O)(=O)Cc3cc(-c4ccccc4)c(F)cc3F)c2)C1
InChIInChI=1S/C25H21ClF2N2O5S/c1-14(31)29-18-11-30(12-18)25(33)16-8-20(26)24(32)23(9-16)36(34,35)13-17-7-19(22(28)10-21(17)27)15-5-3-2-4-6-15/h2-10,18,32H,11-13H2,1H3,(H,29,31)
InChIKeyNCRCJAFZOZPPFH-UHFFFAOYSA-N
MW534.97 g/mol
LogP3.93
Rot. Bonds6

About N-[1-[3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxybenzoyl]azetidin-3-yl]acetamide

N-[1-[3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxybenzoyl]azetidin-3-yl]acetamide (PubChem CID 159742825) has the molecular formula C25H21ClF2N2O5S and a molecular weight of 534.97 g/mol. Its IUPAC name is N-[1-[3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxybenzoyl]azetidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxybenzoyl]azetidin-3-yl]acetamide
PubChem CID159742825
Molecular FormulaC25H21ClF2N2O5S
Molecular Weight534.97 g/mol
Exact Mass534.08
IUPAC NameN-[1-[3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxybenzoyl]azetidin-3-yl]acetamide
SMILESCC(=O)NC1CN(C(=O)c2cc(Cl)c(O)c(S(=O)(=O)Cc3cc(-c4ccccc4)c(F)cc3F)c2)C1
InChIInChI=1S/C25H21ClF2N2O5S/c1-14(31)29-18-11-30(12-18)25(33)16-8-20(26)24(32)23(9-16)36(34,35)13-17-7-19(22(28)10-21(17)27)15-5-3-2-4-6-15/h2-10,18,32H,11-13H2,1H3,(H,29,31)
InChIKeyNCRCJAFZOZPPFH-UHFFFAOYSA-N
XLogP3.93
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.97
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 158483355
[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenyl] 2,2-dimethylpropanoate
CID 159695185
2-[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenoxy]acetic acid
CID 159486905
[3-chloro-5-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone
CID 159352050
azetidin-1-yl-[3-chloro-5-[(5-cyclopropyl-2,4-difluorophenyl)methylsulfonyl]-4-hydroxyphenyl]methanone
CID 159265145
azetidin-1-yl-[3-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-methoxyphenyl]methanone
CID 158982249
1-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2,4-difluoro-5-phenylbenzene
CID 159486903
methyl 3-chloro-5-[(2,4-difluoro-3-phenylphenyl)methylsulfonyl]-4-hydroxybenzoate
CID 157288321
3-chloro-5-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxy-N-methylbenzamide
CID 146545980
3-chloro-N-(2,3-difluoro-5-phenylphenyl)-2-hydroxy-5-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 146545871
3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]benzoic acid
CID 157440067
azetidin-1-yl-[3-chloro-4-hydroxy-5-[(4-phenyl-2-pyridinyl)methylsulfonyl]phenyl]methanone
CID 158268720

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxybenzoyl]azetidin-3-yl]acetamide?
The IUPAC name of N-[1-[3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxybenzoyl]azetidin-3-yl]acetamide (CID 159742825) is N-[1-[3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxybenzoyl]azetidin-3-yl]acetamide.
What is the SMILES notation for N-[1-[3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxybenzoyl]azetidin-3-yl]acetamide?
The canonical SMILES for N-[1-[3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxybenzoyl]azetidin-3-yl]acetamide is CC(=O)NC1CN(C(=O)c2cc(Cl)c(O)c(S(=O)(=O)Cc3cc(-c4ccccc4)c(F)cc3F)c2)C1.
What is the InChIKey of N-[1-[3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxybenzoyl]azetidin-3-yl]acetamide?
The InChIKey is NCRCJAFZOZPPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF2N2O5S/c1-14(31)29-18-11-30(12-18)25(33)16-8-20(26)24(32)23(9-16)36(34,35)13-17-7-19(22(28)10-21(17)27)15-5-3-2-4-6-15/h2-10,18,32H,11-13H2,1H3,(H,29,31).
What are the key properties of N-[1-[3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxybenzoyl]azetidin-3-yl]acetamide?
N-[1-[3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxybenzoyl]azetidin-3-yl]acetamide has a molecular weight of 534.97 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxybenzoyl]azetidin-3-yl]acetamide is sourced from PubChem (CID 159742825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).