N-[3-(azepan-1-ylsulfonyl)phenyl]-2-chloro-5-methylsulfanylbenzamide

C20H23ClN2O3S2 — CID 26523987

IUPACN-[3-(azepan-1-ylsulfonyl)phenyl]-2-chloro-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c1
InChIInChI=1S/C20H23ClN2O3S2/c1-27-16-9-10-19(21)18(14-16)20(24)22-15-7-6-8-17(13-15)28(25,26)23-11-4-2-3-5-12-23/h6-10,13-14H,2-5,11-12H2,1H3,(H,22,24)
InChIKeyCZVSVKLHSHOIDW-UHFFFAOYSA-N
MW439.00 g/mol
LogP4.88
Rot. Bonds5

About N-[3-(azepan-1-ylsulfonyl)phenyl]-2-chloro-5-methylsulfanylbenzamide

N-[3-(azepan-1-ylsulfonyl)phenyl]-2-chloro-5-methylsulfanylbenzamide (PubChem CID 26523987) has the molecular formula C20H23ClN2O3S2 and a molecular weight of 439.00 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)phenyl]-2-chloro-5-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)phenyl]-2-chloro-5-methylsulfanylbenzamide
PubChem CID26523987
Molecular FormulaC20H23ClN2O3S2
Molecular Weight439.00 g/mol
Exact Mass438.08
IUPAC NameN-[3-(azepan-1-ylsulfonyl)phenyl]-2-chloro-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c1
InChIInChI=1S/C20H23ClN2O3S2/c1-27-16-9-10-19(21)18(14-16)20(24)22-15-7-6-8-17(13-15)28(25,26)23-11-4-2-3-5-12-23/h6-10,13-14H,2-5,11-12H2,1H3,(H,22,24)
InChIKeyCZVSVKLHSHOIDW-UHFFFAOYSA-N
XLogP4.88
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.00
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dichloro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 42991910
2-chloro-N-(3-methylphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 9341600
2-chloro-5-methylsulfanyl-N-(8-pyrrolidin-1-ylsulfonyldibenzofuran-3-yl)benzamide
CID 4918844
2-chloro-N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-5-methylsulfanylbenzamide
CID 26292598
2-fluoro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759853
2-chloro-N-(3-methoxyphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26914652
3-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 1315383
2-chloro-N-(3-methoxyphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26914552
2-chloro-N-methyl-5-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzamide
CID 55835371
2-chloro-N-(3-nitrophenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 1381657
2-chloro-N-(3-chlorophenyl)-5-methylsulfanylbenzamide
CID 24638890
2-methoxy-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759835

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-chloro-5-methylsulfanylbenzamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-chloro-5-methylsulfanylbenzamide (CID 26523987) is N-[3-(azepan-1-ylsulfonyl)phenyl]-2-chloro-5-methylsulfanylbenzamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-chloro-5-methylsulfanylbenzamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-chloro-5-methylsulfanylbenzamide is CSc1ccc(Cl)c(C(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-chloro-5-methylsulfanylbenzamide?
The InChIKey is CZVSVKLHSHOIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3S2/c1-27-16-9-10-19(21)18(14-16)20(24)22-15-7-6-8-17(13-15)28(25,26)23-11-4-2-3-5-12-23/h6-10,13-14H,2-5,11-12H2,1H3,(H,22,24).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-chloro-5-methylsulfanylbenzamide?
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-chloro-5-methylsulfanylbenzamide has a molecular weight of 439.00 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-chloro-5-methylsulfanylbenzamide is sourced from PubChem (CID 26523987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).