N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxy-4-methoxyazepan-1-yl)sulfonylbenzamide

C20H21ClF2N2O5S — CID 118229981

IUPACN-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxy-4-methoxyazepan-1-yl)sulfonylbenzamide
SMILESCOC1CCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2F)CC1O
InChIInChI=1S/C20H21ClF2N2O5S/c1-30-18-3-2-8-25(11-17(18)26)31(28,29)19-9-12(4-6-16(19)23)20(27)24-13-5-7-15(22)14(21)10-13/h4-7,9-10,17-18,26H,2-3,8,11H2,1H3,(H,24,27)
InChIKeyPMZYUDYZBYMHKS-UHFFFAOYSA-N
MW474.91 g/mol
LogP3.03
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxy-4-methoxyazepan-1-yl)sulfonylbenzamide

N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxy-4-methoxyazepan-1-yl)sulfonylbenzamide (PubChem CID 118229981) has the molecular formula C20H21ClF2N2O5S and a molecular weight of 474.91 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxy-4-methoxyazepan-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxy-4-methoxyazepan-1-yl)sulfonylbenzamide
PubChem CID118229981
Molecular FormulaC20H21ClF2N2O5S
Molecular Weight474.91 g/mol
Exact Mass474.08
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxy-4-methoxyazepan-1-yl)sulfonylbenzamide
SMILESCOC1CCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2F)CC1O
InChIInChI=1S/C20H21ClF2N2O5S/c1-30-18-3-2-8-25(11-17(18)26)31(28,29)19-9-12(4-6-16(19)23)20(27)24-13-5-7-15(22)14(21)10-13/h4-7,9-10,17-18,26H,2-3,8,11H2,1H3,(H,24,27)
InChIKeyPMZYUDYZBYMHKS-UHFFFAOYSA-N
XLogP3.03
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.91
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(4-hydroxy-5-methoxyazepan-1-yl)sulfonylbenzamide
CID 118230015
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(5-hydroxy-3-methoxyazepan-1-yl)sulfonylbenzamide
CID 118230009
[1-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonylazepan-3-yl] acetate
CID 118232875
N-(3,4-difluorophenyl)-4-fluoro-3-[(3S)-4-fluoro-3-hydroxyazepan-1-yl]sulfonylbenzamide
CID 118229956
N-(3-chloro-4-fluorophenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2083342
N-(3-chloro-4-methoxyphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26735927
N-(3-chloro-4-fluorophenyl)-3-[(3S,4S)-3-fluoro-4-hydroxyazepan-1-yl]sulfonyl-4-(fluoromethyl)benzamide
CID 118230052
N-(3-chloro-4-fluorophenyl)-3-(4-cyclopropyl-4-hydroxyazocan-1-yl)sulfonyl-4-fluorobenzamide
CID 122547366
N-(3-chloro-4-fluorophenyl)-3-(4,4-difluoro-5-hydroxyazepan-1-yl)sulfonyl-4-fluorobenzamide
CID 118230185
N-(3-chloro-4-fluorophenyl)-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968694
[4-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-1,4-oxazepan-6-yl] dihydrogen phosphate
CID 118222087
N-(4-acetylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26665148

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxy-4-methoxyazepan-1-yl)sulfonylbenzamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxy-4-methoxyazepan-1-yl)sulfonylbenzamide (CID 118229981) is N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxy-4-methoxyazepan-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxy-4-methoxyazepan-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxy-4-methoxyazepan-1-yl)sulfonylbenzamide is COC1CCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2F)CC1O.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxy-4-methoxyazepan-1-yl)sulfonylbenzamide?
The InChIKey is PMZYUDYZBYMHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF2N2O5S/c1-30-18-3-2-8-25(11-17(18)26)31(28,29)19-9-12(4-6-16(19)23)20(27)24-13-5-7-15(22)14(21)10-13/h4-7,9-10,17-18,26H,2-3,8,11H2,1H3,(H,24,27).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxy-4-methoxyazepan-1-yl)sulfonylbenzamide?
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxy-4-methoxyazepan-1-yl)sulfonylbenzamide has a molecular weight of 474.91 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxy-4-methoxyazepan-1-yl)sulfonylbenzamide is sourced from PubChem (CID 118229981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).