3-(azepan-1-ylsulfonyl)-4-chloro-N-[2-(2-fluorophenyl)ethyl]benzamide

C21H24ClFN2O3S — CID 30873246

IUPAC3-(azepan-1-ylsulfonyl)-4-chloro-N-[2-(2-fluorophenyl)ethyl]benzamide
SMILESO=C(NCCc1ccccc1F)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C21H24ClFN2O3S/c22-18-10-9-17(21(26)24-12-11-16-7-3-4-8-19(16)23)15-20(18)29(27,28)25-13-5-1-2-6-14-25/h3-4,7-10,15H,1-2,5-6,11-14H2,(H,24,26)
InChIKeyANFJEHQXJJKNNN-UHFFFAOYSA-N
MW438.95 g/mol
LogP4.02
Rot. Bonds6

About 3-(azepan-1-ylsulfonyl)-4-chloro-N-[2-(2-fluorophenyl)ethyl]benzamide

3-(azepan-1-ylsulfonyl)-4-chloro-N-[2-(2-fluorophenyl)ethyl]benzamide (PubChem CID 30873246) has the molecular formula C21H24ClFN2O3S and a molecular weight of 438.95 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-4-chloro-N-[2-(2-fluorophenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-4-chloro-N-[2-(2-fluorophenyl)ethyl]benzamide
PubChem CID30873246
Molecular FormulaC21H24ClFN2O3S
Molecular Weight438.95 g/mol
Exact Mass438.12
IUPAC Name3-(azepan-1-ylsulfonyl)-4-chloro-N-[2-(2-fluorophenyl)ethyl]benzamide
SMILESO=C(NCCc1ccccc1F)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C21H24ClFN2O3S/c22-18-10-9-17(21(26)24-12-11-16-7-3-4-8-19(16)23)15-20(18)29(27,28)25-13-5-1-2-6-14-25/h3-4,7-10,15H,1-2,5-6,11-14H2,(H,24,26)
InChIKeyANFJEHQXJJKNNN-UHFFFAOYSA-N
XLogP4.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.95
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[2-(4-chlorophenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 92532196
4-chloro-N-(2-piperidin-1-ylethyl)-3-piperidin-1-ylsulfonylbenzamide
CID 55723998
4-chloro-N'-(2-fluorobenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 2124994
3-(azepan-1-ylsulfonyl)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-chlorobenzamide
CID 46823827
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide
CID 5155963
4-chloro-N-[2-(2-methoxyphenoxy)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55343714
3-(azepan-1-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-4-methoxybenzamide
CID 26241498
2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl-di(propan-2-yl)azanium
CID 8919180
4-chloro-N-[2-(N-methylanilino)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27298071
4-chloro-N-[(2S)-2-hydroxy-2-phenylethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 7378013
4-chloro-N'-phenyl-3-piperidin-1-ylsulfonylbenzohydrazide
CID 78774797
2-bromo-N-[2-(2-fluorophenyl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 39709170

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[2-(2-fluorophenyl)ethyl]benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[2-(2-fluorophenyl)ethyl]benzamide (CID 30873246) is 3-(azepan-1-ylsulfonyl)-4-chloro-N-[2-(2-fluorophenyl)ethyl]benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-4-chloro-N-[2-(2-fluorophenyl)ethyl]benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-4-chloro-N-[2-(2-fluorophenyl)ethyl]benzamide is O=C(NCCc1ccccc1F)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[2-(2-fluorophenyl)ethyl]benzamide?
The InChIKey is ANFJEHQXJJKNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O3S/c22-18-10-9-17(21(26)24-12-11-16-7-3-4-8-19(16)23)15-20(18)29(27,28)25-13-5-1-2-6-14-25/h3-4,7-10,15H,1-2,5-6,11-14H2,(H,24,26).
What are the key properties of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[2-(2-fluorophenyl)ethyl]benzamide?
3-(azepan-1-ylsulfonyl)-4-chloro-N-[2-(2-fluorophenyl)ethyl]benzamide has a molecular weight of 438.95 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-4-chloro-N-[2-(2-fluorophenyl)ethyl]benzamide is sourced from PubChem (CID 30873246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).