4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide

C22H29ClN2O3S — CID 99132553

IUPAC4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide
SMILESCc1ccc(C)c([C@@H](C)NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)c1
InChIInChI=1S/C22H29ClN2O3S/c1-15-11-12-16(2)19(14-15)18(4)24-22(26)10-7-13-25(29(5,27)28)21-9-6-8-20(23)17(21)3/h6,8-9,11-12,14,18H,7,10,13H2,1-5H3,(H,24,26)/t18-/m1/s1
InChIKeyWOYLVFQBTBCLGH-GOSISDBHSA-N
MW437.01 g/mol
LogP4.69
Rot. Bonds8

About 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide

4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide (PubChem CID 99132553) has the molecular formula C22H29ClN2O3S and a molecular weight of 437.01 g/mol. Its IUPAC name is 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide
PubChem CID99132553
Molecular FormulaC22H29ClN2O3S
Molecular Weight437.01 g/mol
Exact Mass436.16
IUPAC Name4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide
SMILESCc1ccc(C)c([C@@H](C)NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)c1
InChIInChI=1S/C22H29ClN2O3S/c1-15-11-12-16(2)19(14-15)18(4)24-22(26)10-7-13-25(29(5,27)28)21-9-6-8-20(23)17(21)3/h6,8-9,11-12,14,18H,7,10,13H2,1-5H3,(H,24,26)/t18-/m1/s1
InChIKeyWOYLVFQBTBCLGH-GOSISDBHSA-N
XLogP4.69
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.01
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99130770
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 99132883
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide
CID 53287837
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(2,5-dimethylphenyl)ethyl]acetamide
CID 43894902
2-(2-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]acetamide
CID 30219526
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99130773
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]butanamide
CID 100504765
N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 124561496
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99132514
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[1-(3,4-dimethylphenyl)ethyl]butanamide
CID 132665199
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]butanamide
CID 100504476
N-[1-(2,5-dimethylphenyl)ethyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 53287004

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide?
The IUPAC name of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide (CID 99132553) is 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide.
What is the SMILES notation for 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide?
The canonical SMILES for 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide is Cc1ccc(C)c([C@@H](C)NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)c1.
What is the InChIKey of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide?
The InChIKey is WOYLVFQBTBCLGH-GOSISDBHSA-N. The full InChI is InChI=1S/C22H29ClN2O3S/c1-15-11-12-16(2)19(14-15)18(4)24-22(26)10-7-13-25(29(5,27)28)21-9-6-8-20(23)17(21)3/h6,8-9,11-12,14,18H,7,10,13H2,1-5H3,(H,24,26)/t18-/m1/s1.
What are the key properties of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide?
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide has a molecular weight of 437.01 g/mol, XLogP of 4.69, 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-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide is sourced from PubChem (CID 99132553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).