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

C22H29ClN2O3S — CID 99130770

IUPAC4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide
SMILESCc1ccc(C)c([C@@H](C)NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)c1
InChIInChI=1S/C22H29ClN2O3S/c1-15-8-9-16(2)20(13-15)18(4)24-22(26)7-6-12-25(29(5,27)28)21-14-19(23)11-10-17(21)3/h8-11,13-14,18H,6-7,12H2,1-5H3,(H,24,26)/t18-/m1/s1
InChIKeyUFYCRXJALLDWMF-GOSISDBHSA-N
MW437.01 g/mol
LogP4.69
Rot. Bonds8

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

4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide (PubChem CID 99130770) has the molecular formula C22H29ClN2O3S and a molecular weight of 437.01 g/mol. Its IUPAC name is 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide
PubChem CID99130770
Molecular FormulaC22H29ClN2O3S
Molecular Weight437.01 g/mol
Exact Mass436.16
IUPAC Name4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide
SMILESCc1ccc(C)c([C@@H](C)NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)c1
InChIInChI=1S/C22H29ClN2O3S/c1-15-8-9-16(2)20(13-15)18(4)24-22(26)7-6-12-25(29(5,27)28)21-14-19(23)11-10-17(21)3/h8-11,13-14,18H,6-7,12H2,1-5H3,(H,24,26)/t18-/m1/s1
InChIKeyUFYCRXJALLDWMF-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

2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]acetamide
CID 30222782
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99132553
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99132514
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 133165481
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99130773
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 99132883
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide
CID 133186537
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide
CID 43904618
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(4-methylphenyl)ethyl]butanamide
CID 43905455
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 21173577
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]butanamide
CID 93486320
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]butanamide
CID 100504476

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide?
The IUPAC name of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide (CID 99130770) is 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide.
What is the SMILES notation for 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide?
The canonical SMILES for 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide is Cc1ccc(C)c([C@@H](C)NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)c1.
What is the InChIKey of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide?
The InChIKey is UFYCRXJALLDWMF-GOSISDBHSA-N. The full InChI is InChI=1S/C22H29ClN2O3S/c1-15-8-9-16(2)20(13-15)18(4)24-22(26)7-6-12-25(29(5,27)28)21-14-19(23)11-10-17(21)3/h8-11,13-14,18H,6-7,12H2,1-5H3,(H,24,26)/t18-/m1/s1.
What are the key properties of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide?
4-(5-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-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide is sourced from PubChem (CID 99130770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).