4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide

C20H25ClN2O3S — CID 53287737

IUPAC4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
SMILESCc1ccccc1CNC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O
InChIInChI=1S/C20H25ClN2O3S/c1-15-8-4-5-9-17(15)14-22-20(24)12-7-13-23(27(3,25)26)19-11-6-10-18(21)16(19)2/h4-6,8-11H,7,12-14H2,1-3H3,(H,22,24)
InChIKeyLUQQHNIJRYCGLI-UHFFFAOYSA-N
MW408.95 g/mol
LogP3.82
Rot. Bonds8

About 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide

4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide (PubChem CID 53287737) has the molecular formula C20H25ClN2O3S and a molecular weight of 408.95 g/mol. Its IUPAC name is 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
PubChem CID53287737
Molecular FormulaC20H25ClN2O3S
Molecular Weight408.95 g/mol
Exact Mass408.13
IUPAC Name4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
SMILESCc1ccccc1CNC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O
InChIInChI=1S/C20H25ClN2O3S/c1-15-8-4-5-9-17(15)14-22-20(24)12-7-13-23(27(3,25)26)19-11-6-10-18(21)16(19)2/h4-6,8-11H,7,12-14H2,1-3H3,(H,22,24)
InChIKeyLUQQHNIJRYCGLI-UHFFFAOYSA-N
XLogP3.82
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.95
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-ethoxyphenyl)methyl]butanamide
CID 53286646
2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(2-methylphenyl)methyl]acetamide
CID 1337995
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125054571
3-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]propanamide
CID 113144052
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 125059758
N-[2-(2-chloro-N-methylsulfonylanilino)ethyl]-2-(2-methylphenyl)acetamide
CID 113069838
3-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-propylpropanamide
CID 113143958
3-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)propanamide
CID 113143992
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide
CID 100765181
(2S)-N-[(2R)-butan-2-yl]-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 125084407
N-(3-bromophenyl)-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide
CID 100771740
N-[3-(dimethylamino)propyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 100727714

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide?
The IUPAC name of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide (CID 53287737) is 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide.
What is the SMILES notation for 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide?
The canonical SMILES for 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide is Cc1ccccc1CNC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O.
What is the InChIKey of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide?
The InChIKey is LUQQHNIJRYCGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O3S/c1-15-8-4-5-9-17(15)14-22-20(24)12-7-13-23(27(3,25)26)19-11-6-10-18(21)16(19)2/h4-6,8-11H,7,12-14H2,1-3H3,(H,22,24).
What are the key properties of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide?
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide has a molecular weight of 408.95 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide is sourced from PubChem (CID 53287737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).