N-(3-chloro-4-fluorophenyl)-3-[(3S,4S)-3-fluoro-4-hydroxyazepan-1-yl]sulfonyl-4-(fluoromethyl)benzamide

C20H20ClF3N2O4S — CID 118230052

IUPACN-(3-chloro-4-fluorophenyl)-3-[(3S,4S)-3-fluoro-4-hydroxyazepan-1-yl]sulfonyl-4-(fluoromethyl)benzamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1ccc(CF)c(S(=O)(=O)N2CCC[C@H](O)[C@@H](F)C2)c1
InChIInChI=1S/C20H20ClF3N2O4S/c21-15-9-14(5-6-16(15)23)25-20(28)12-3-4-13(10-22)19(8-12)31(29,30)26-7-1-2-18(27)17(24)11-26/h3-6,8-9,17-18,27H,1-2,7,10-11H2,(H,25,28)/t17-,18-/m0/s1
InChIKeySMKYZSOXVPOBJS-ROUUACIJSA-N
MW476.90 g/mol
LogP3.68
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-3-[(3S,4S)-3-fluoro-4-hydroxyazepan-1-yl]sulfonyl-4-(fluoromethyl)benzamide

N-(3-chloro-4-fluorophenyl)-3-[(3S,4S)-3-fluoro-4-hydroxyazepan-1-yl]sulfonyl-4-(fluoromethyl)benzamide (PubChem CID 118230052) has the molecular formula C20H20ClF3N2O4S and a molecular weight of 476.90 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-[(3S,4S)-3-fluoro-4-hydroxyazepan-1-yl]sulfonyl-4-(fluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-[(3S,4S)-3-fluoro-4-hydroxyazepan-1-yl]sulfonyl-4-(fluoromethyl)benzamide
PubChem CID118230052
Molecular FormulaC20H20ClF3N2O4S
Molecular Weight476.90 g/mol
Exact Mass476.08
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-[(3S,4S)-3-fluoro-4-hydroxyazepan-1-yl]sulfonyl-4-(fluoromethyl)benzamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1ccc(CF)c(S(=O)(=O)N2CCC[C@H](O)[C@@H](F)C2)c1
InChIInChI=1S/C20H20ClF3N2O4S/c21-15-9-14(5-6-16(15)23)25-20(28)12-3-4-13(10-22)19(8-12)31(29,30)26-7-1-2-18(27)17(24)11-26/h3-6,8-9,17-18,27H,1-2,7,10-11H2,(H,25,28)/t17-,18-/m0/s1
InChIKeySMKYZSOXVPOBJS-ROUUACIJSA-N
XLogP3.68
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.90
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-difluorophenyl)-4-fluoro-3-[(3S)-4-fluoro-3-hydroxyazepan-1-yl]sulfonylbenzamide
CID 118229956
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxy-4-methoxyazepan-1-yl)sulfonylbenzamide
CID 118229981
4-fluoro-3-(4-fluoro-5-hydroxyazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 122547391
4-(fluoromethyl)-3-(3-hydroxy-4-methylazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 122547327
[1-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonylazepan-3-yl] acetate
CID 118232875
N-(3-chloro-4-fluorophenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2083342
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(4-hydroxy-5-methoxyazepan-1-yl)sulfonylbenzamide
CID 118230015
N-(3-chloro-4-fluorophenyl)-3-(4-cyclopropyl-4-hydroxyazocan-1-yl)sulfonyl-4-fluorobenzamide
CID 122547366
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(5-hydroxy-3-methoxyazepan-1-yl)sulfonylbenzamide
CID 118230009
N-(3-chloro-4-fluorophenyl)-3-(4,4-difluoro-5-hydroxyazepan-1-yl)sulfonyl-4-fluorobenzamide
CID 118230185
N-(3-chloro-4,5-difluorophenyl)-4-fluoro-3-(4-hydroxypiperidin-1-yl)sulfonylbenzamide;4-fluoro-3-(3-fluoro-4-hydroxypiperidin-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide;4-fluoro-3-[3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167652341
4-(fluoromethyl)-3-(4-hydroxy-4-methylazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 122547450

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[(3S,4S)-3-fluoro-4-hydroxyazepan-1-yl]sulfonyl-4-(fluoromethyl)benzamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[(3S,4S)-3-fluoro-4-hydroxyazepan-1-yl]sulfonyl-4-(fluoromethyl)benzamide (CID 118230052) is N-(3-chloro-4-fluorophenyl)-3-[(3S,4S)-3-fluoro-4-hydroxyazepan-1-yl]sulfonyl-4-(fluoromethyl)benzamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-[(3S,4S)-3-fluoro-4-hydroxyazepan-1-yl]sulfonyl-4-(fluoromethyl)benzamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-[(3S,4S)-3-fluoro-4-hydroxyazepan-1-yl]sulfonyl-4-(fluoromethyl)benzamide is O=C(Nc1ccc(F)c(Cl)c1)c1ccc(CF)c(S(=O)(=O)N2CCC[C@H](O)[C@@H](F)C2)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-[(3S,4S)-3-fluoro-4-hydroxyazepan-1-yl]sulfonyl-4-(fluoromethyl)benzamide?
The InChIKey is SMKYZSOXVPOBJS-ROUUACIJSA-N. The full InChI is InChI=1S/C20H20ClF3N2O4S/c21-15-9-14(5-6-16(15)23)25-20(28)12-3-4-13(10-22)19(8-12)31(29,30)26-7-1-2-18(27)17(24)11-26/h3-6,8-9,17-18,27H,1-2,7,10-11H2,(H,25,28)/t17-,18-/m0/s1.
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-[(3S,4S)-3-fluoro-4-hydroxyazepan-1-yl]sulfonyl-4-(fluoromethyl)benzamide?
N-(3-chloro-4-fluorophenyl)-3-[(3S,4S)-3-fluoro-4-hydroxyazepan-1-yl]sulfonyl-4-(fluoromethyl)benzamide has a molecular weight of 476.90 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-[(3S,4S)-3-fluoro-4-hydroxyazepan-1-yl]sulfonyl-4-(fluoromethyl)benzamide is sourced from PubChem (CID 118230052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).