N-(3-chloro-4-fluorophenyl)-3-(4-cyclopropyl-4-hydroxyazocan-1-yl)sulfonyl-4-fluorobenzamide

C23H25ClF2N2O4S — CID 122547366

IUPACN-(3-chloro-4-fluorophenyl)-3-(4-cyclopropyl-4-hydroxyazocan-1-yl)sulfonyl-4-fluorobenzamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCCCC(O)(C3CC3)CC2)c1
InChIInChI=1S/C23H25ClF2N2O4S/c24-18-14-17(6-8-19(18)25)27-22(29)15-3-7-20(26)21(13-15)33(31,32)28-11-2-1-9-23(30,10-12-28)16-4-5-16/h3,6-8,13-14,16,30H,1-2,4-5,9-12H2,(H,27,29)
InChIKeyOFVUJHWMMFQRHA-UHFFFAOYSA-N
MW498.98 g/mol
LogP4.58
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-3-(4-cyclopropyl-4-hydroxyazocan-1-yl)sulfonyl-4-fluorobenzamide

N-(3-chloro-4-fluorophenyl)-3-(4-cyclopropyl-4-hydroxyazocan-1-yl)sulfonyl-4-fluorobenzamide (PubChem CID 122547366) has the molecular formula C23H25ClF2N2O4S and a molecular weight of 498.98 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-(4-cyclopropyl-4-hydroxyazocan-1-yl)sulfonyl-4-fluorobenzamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-(4-cyclopropyl-4-hydroxyazocan-1-yl)sulfonyl-4-fluorobenzamide
PubChem CID122547366
Molecular FormulaC23H25ClF2N2O4S
Molecular Weight498.98 g/mol
Exact Mass498.12
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-(4-cyclopropyl-4-hydroxyazocan-1-yl)sulfonyl-4-fluorobenzamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCCCC(O)(C3CC3)CC2)c1
InChIInChI=1S/C23H25ClF2N2O4S/c24-18-14-17(6-8-19(18)25)27-22(29)15-3-7-20(26)21(13-15)33(31,32)28-11-2-1-9-23(30,10-12-28)16-4-5-16/h3,6-8,13-14,16,30H,1-2,4-5,9-12H2,(H,27,29)
InChIKeyOFVUJHWMMFQRHA-UHFFFAOYSA-N
XLogP4.58
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.98
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-fluorophenyl)-3-(4,4-difluoro-5-hydroxyazepan-1-yl)sulfonyl-4-fluorobenzamide
CID 118230185
[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-(3-hydroxy-4-methoxyazepan-1-yl)sulfonylbenzamide
CID 118229981
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(4-hydroxy-5-methoxyazepan-1-yl)sulfonylbenzamide
CID 118230015
N-(3-chloro-4-methoxyphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26735927
4-fluoro-N-(4-fluorophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26594011
N-(4-acetylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26665148
N-(3,5-difluorophenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 27906900
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-(5-hydroxy-3-methoxyazepan-1-yl)sulfonylbenzamide
CID 118230009
N-(3-chloro-4-fluorophenyl)-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968694

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(4-cyclopropyl-4-hydroxyazocan-1-yl)sulfonyl-4-fluorobenzamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(4-cyclopropyl-4-hydroxyazocan-1-yl)sulfonyl-4-fluorobenzamide (CID 122547366) is N-(3-chloro-4-fluorophenyl)-3-(4-cyclopropyl-4-hydroxyazocan-1-yl)sulfonyl-4-fluorobenzamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-(4-cyclopropyl-4-hydroxyazocan-1-yl)sulfonyl-4-fluorobenzamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-(4-cyclopropyl-4-hydroxyazocan-1-yl)sulfonyl-4-fluorobenzamide is O=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCCCC(O)(C3CC3)CC2)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-(4-cyclopropyl-4-hydroxyazocan-1-yl)sulfonyl-4-fluorobenzamide?
The InChIKey is OFVUJHWMMFQRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF2N2O4S/c24-18-14-17(6-8-19(18)25)27-22(29)15-3-7-20(26)21(13-15)33(31,32)28-11-2-1-9-23(30,10-12-28)16-4-5-16/h3,6-8,13-14,16,30H,1-2,4-5,9-12H2,(H,27,29).
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-(4-cyclopropyl-4-hydroxyazocan-1-yl)sulfonyl-4-fluorobenzamide?
N-(3-chloro-4-fluorophenyl)-3-(4-cyclopropyl-4-hydroxyazocan-1-yl)sulfonyl-4-fluorobenzamide has a molecular weight of 498.98 g/mol, XLogP of 4.58, 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-(4-cyclopropyl-4-hydroxyazocan-1-yl)sulfonyl-4-fluorobenzamide is sourced from PubChem (CID 122547366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).