4-(4-chloro-N-methylsulfonylanilino)-N-(3-methylsulfanylphenyl)butanamide

C18H21ClN2O3S2 — CID 9172941

IUPAC4-(4-chloro-N-methylsulfonylanilino)-N-(3-methylsulfanylphenyl)butanamide
SMILESCSc1cccc(NC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C18H21ClN2O3S2/c1-25-17-6-3-5-15(13-17)20-18(22)7-4-12-21(26(2,23)24)16-10-8-14(19)9-11-16/h3,5-6,8-11,13H,4,7,12H2,1-2H3,(H,20,22)
InChIKeyYUFOOTLABPHPKG-UHFFFAOYSA-N
MW412.96 g/mol
LogP4.25
Rot. Bonds8

About 4-(4-chloro-N-methylsulfonylanilino)-N-(3-methylsulfanylphenyl)butanamide

4-(4-chloro-N-methylsulfonylanilino)-N-(3-methylsulfanylphenyl)butanamide (PubChem CID 9172941) has the molecular formula C18H21ClN2O3S2 and a molecular weight of 412.96 g/mol. Its IUPAC name is 4-(4-chloro-N-methylsulfonylanilino)-N-(3-methylsulfanylphenyl)butanamide.

Molecular Properties

Compound Name4-(4-chloro-N-methylsulfonylanilino)-N-(3-methylsulfanylphenyl)butanamide
PubChem CID9172941
Molecular FormulaC18H21ClN2O3S2
Molecular Weight412.96 g/mol
Exact Mass412.07
IUPAC Name4-(4-chloro-N-methylsulfonylanilino)-N-(3-methylsulfanylphenyl)butanamide
SMILESCSc1cccc(NC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C18H21ClN2O3S2/c1-25-17-6-3-5-15(13-17)20-18(22)7-4-12-21(26(2,23)24)16-10-8-14(19)9-11-16/h3,5-6,8-11,13H,4,7,12H2,1-2H3,(H,20,22)
InChIKeyYUFOOTLABPHPKG-UHFFFAOYSA-N
XLogP4.25
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.96
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chloro-N-methylsulfonylanilino)-N-(3-fluorophenyl)butanamide
CID 53285560
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-methylsulfanylphenyl)acetamide
CID 1315120
N-(3-acetylphenyl)-3-(4-chloro-N-methylsulfonylanilino)propanamide
CID 113143944
4-(3,4-difluoro-N-methylsulfonylanilino)-N-phenylbutanamide
CID 53287713
4-(4-chloro-N-methylsulfonylanilino)-N-(2-chlorophenyl)butanamide
CID 9173147
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-methylsulfanylphenyl)acetamide
CID 126031230
4-(4-chloro-N-methylsulfonylanilino)-N-(2-ethylphenyl)butanamide
CID 9173695
N-(3-chloro-4-fluorophenyl)-3-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 113143620
3-(4-chloro-N-methylsulfonylanilino)-N-(3,4-dimethylphenyl)propanamide
CID 113143922
N-(4-bromo-3-chlorophenyl)-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
CID 100544170
4-amino-N-(3-methylsulfanylphenyl)butanamide;hydrochloride
CID 119262097
4-(3-chloro-N-methylsulfonylanilino)-N-(3,5-dimethylphenyl)butanamide
CID 53285167

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-N-methylsulfonylanilino)-N-(3-methylsulfanylphenyl)butanamide?
The IUPAC name of 4-(4-chloro-N-methylsulfonylanilino)-N-(3-methylsulfanylphenyl)butanamide (CID 9172941) is 4-(4-chloro-N-methylsulfonylanilino)-N-(3-methylsulfanylphenyl)butanamide.
What is the SMILES notation for 4-(4-chloro-N-methylsulfonylanilino)-N-(3-methylsulfanylphenyl)butanamide?
The canonical SMILES for 4-(4-chloro-N-methylsulfonylanilino)-N-(3-methylsulfanylphenyl)butanamide is CSc1cccc(NC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)c1.
What is the InChIKey of 4-(4-chloro-N-methylsulfonylanilino)-N-(3-methylsulfanylphenyl)butanamide?
The InChIKey is YUFOOTLABPHPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3S2/c1-25-17-6-3-5-15(13-17)20-18(22)7-4-12-21(26(2,23)24)16-10-8-14(19)9-11-16/h3,5-6,8-11,13H,4,7,12H2,1-2H3,(H,20,22).
What are the key properties of 4-(4-chloro-N-methylsulfonylanilino)-N-(3-methylsulfanylphenyl)butanamide?
4-(4-chloro-N-methylsulfonylanilino)-N-(3-methylsulfanylphenyl)butanamide has a molecular weight of 412.96 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-N-methylsulfonylanilino)-N-(3-methylsulfanylphenyl)butanamide is sourced from PubChem (CID 9172941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).