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

C19H23ClN2O3S — CID 53285283

IUPAC4-(4-chloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
SMILESCc1cccc(CNC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C19H23ClN2O3S/c1-15-5-3-6-16(13-15)14-21-19(23)7-4-12-22(26(2,24)25)18-10-8-17(20)9-11-18/h3,5-6,8-11,13H,4,7,12,14H2,1-2H3,(H,21,23)
InChIKeyCWQJGKJOQVEMRP-UHFFFAOYSA-N
MW394.92 g/mol
LogP3.51
Rot. Bonds8

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

4-(4-chloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide (PubChem CID 53285283) has the molecular formula C19H23ClN2O3S and a molecular weight of 394.92 g/mol. Its IUPAC name is 4-(4-chloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-(4-chloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
PubChem CID53285283
Molecular FormulaC19H23ClN2O3S
Molecular Weight394.92 g/mol
Exact Mass394.11
IUPAC Name4-(4-chloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
SMILESCc1cccc(CNC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C19H23ClN2O3S/c1-15-5-3-6-16(13-15)14-21-19(23)7-4-12-22(26(2,24)25)18-10-8-17(20)9-11-18/h3,5-6,8-11,13H,4,7,12,14H2,1-2H3,(H,21,23)
InChIKeyCWQJGKJOQVEMRP-UHFFFAOYSA-N
XLogP3.51
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.92
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 53285185
4-(4-chloro-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 100553733
N-benzyl-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 53285343
N-[(4-chlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 9173648
3-(4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]propanamide
CID 113144695
4-(4-ethyl-N-methylsulfonylanilino)-N-[(3-fluorophenyl)methyl]butanamide
CID 53287826
4-(4-chloro-N-methylsulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]butanamide
CID 53285359
N-benzyl-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 21368306
3-(3-acetyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]propanamide
CID 113145325
N-[(4-chlorophenyl)methyl]-3-(N-methylsulfonylanilino)propanamide
CID 113141459
4-(4-methoxy-N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 53286658
N-[(3-ethoxyphenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 30398538

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide?
The IUPAC name of 4-(4-chloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide (CID 53285283) is 4-(4-chloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide.
What is the SMILES notation for 4-(4-chloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide?
The canonical SMILES for 4-(4-chloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide is Cc1cccc(CNC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)c1.
What is the InChIKey of 4-(4-chloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide?
The InChIKey is CWQJGKJOQVEMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O3S/c1-15-5-3-6-16(13-15)14-21-19(23)7-4-12-22(26(2,24)25)18-10-8-17(20)9-11-18/h3,5-6,8-11,13H,4,7,12,14H2,1-2H3,(H,21,23).
What are the key properties of 4-(4-chloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide?
4-(4-chloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide has a molecular weight of 394.92 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide is sourced from PubChem (CID 53285283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).