4-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide

C20H25ClN2O3S — CID 99131677

IUPAC4-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
SMILESCc1ccc([C@@H](C)NC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H25ClN2O3S/c1-15-6-8-17(9-7-15)16(2)22-20(24)5-4-14-23(27(3,25)26)19-12-10-18(21)11-13-19/h6-13,16H,4-5,14H2,1-3H3,(H,22,24)/t16-/m1/s1
InChIKeyIYARBTMEKXNUBH-MRXNPFEDSA-N
MW408.95 g/mol
LogP4.07
Rot. Bonds8

About 4-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide

4-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide (PubChem CID 99131677) has the molecular formula C20H25ClN2O3S and a molecular weight of 408.95 g/mol. Its IUPAC name is 4-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
PubChem CID99131677
Molecular FormulaC20H25ClN2O3S
Molecular Weight408.95 g/mol
Exact Mass408.13
IUPAC Name4-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
SMILESCc1ccc([C@@H](C)NC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H25ClN2O3S/c1-15-6-8-17(9-7-15)16(2)22-20(24)5-4-14-23(27(3,25)26)19-12-10-18(21)11-13-19/h6-13,16H,4-5,14H2,1-3H3,(H,22,24)/t16-/m1/s1
InChIKeyIYARBTMEKXNUBH-MRXNPFEDSA-N
XLogP4.07
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 ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide
CID 9172688
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(4-methylphenyl)ethyl]butanamide
CID 43905455
4-(3-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
CID 99131737
4-(4-methyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53285377
4-(4-chloro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 133190835
4-(4-chloro-N-methylsulfonylanilino)-N-[1-(4-methylphenoxy)propan-2-yl]butanamide
CID 132671755
3-(4-methyl-N-methylsulfonylanilino)-N-(1-phenylethyl)propanamide
CID 113141895
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125064049
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide
CID 53287618
4-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
CID 99132556
N-[(1R)-1-(4-methylphenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 99132434
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide
CID 100735118

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide?
The IUPAC name of 4-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide (CID 99131677) is 4-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide.
What is the SMILES notation for 4-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide?
The canonical SMILES for 4-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide is Cc1ccc([C@@H](C)NC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of 4-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide?
The InChIKey is IYARBTMEKXNUBH-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H25ClN2O3S/c1-15-6-8-17(9-7-15)16(2)22-20(24)5-4-14-23(27(3,25)26)19-12-10-18(21)11-13-19/h6-13,16H,4-5,14H2,1-3H3,(H,22,24)/t16-/m1/s1.
What are the key properties of 4-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide?
4-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide has a molecular weight of 408.95 g/mol, XLogP of 4.07, 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-[(1R)-1-(4-methylphenyl)ethyl]butanamide is sourced from PubChem (CID 99131677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).