2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide

C21H27ClN2O4S — CID 132671705

IUPAC2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide
SMILESCCC(C(=O)NC(C)c1ccc(OC)cc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C21H27ClN2O4S/c1-6-20(21(25)23-15(3)16-8-11-18(28-4)12-9-16)24(29(5,26)27)17-10-7-14(2)19(22)13-17/h7-13,15,20H,6H2,1-5H3,(H,23,25)
InChIKeyQEBYMVZWYCQBMY-UHFFFAOYSA-N
MW438.98 g/mol
LogP4.08
Rot. Bonds8

About 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide

2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide (PubChem CID 132671705) has the molecular formula C21H27ClN2O4S and a molecular weight of 438.98 g/mol. Its IUPAC name is 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide.

Molecular Properties

Compound Name2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide
PubChem CID132671705
Molecular FormulaC21H27ClN2O4S
Molecular Weight438.98 g/mol
Exact Mass438.14
IUPAC Name2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide
SMILESCCC(C(=O)NC(C)c1ccc(OC)cc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C21H27ClN2O4S/c1-6-20(21(25)23-15(3)16-8-11-18(28-4)12-9-16)24(29(5,26)27)17-10-7-14(2)19(22)13-17/h7-13,15,20H,6H2,1-5H3,(H,23,25)
InChIKeyQEBYMVZWYCQBMY-UHFFFAOYSA-N
XLogP4.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.98
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 125086726
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide
CID 133264444
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide
CID 132671743
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide
CID 93172697
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide
CID 93172695
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]butanamide
CID 28575528
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide
CID 125057989
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 43886469
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]butanamide
CID 125081985
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[1-(4-ethylphenyl)ethyl]butanamide
CID 133228988
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]propanamide
CID 132673413
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 132668663

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide?
The IUPAC name of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide (CID 132671705) is 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide.
What is the SMILES notation for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide?
The canonical SMILES for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide is CCC(C(=O)NC(C)c1ccc(OC)cc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide?
The InChIKey is QEBYMVZWYCQBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O4S/c1-6-20(21(25)23-15(3)16-8-11-18(28-4)12-9-16)24(29(5,26)27)17-10-7-14(2)19(22)13-17/h7-13,15,20H,6H2,1-5H3,(H,23,25).
What are the key properties of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide?
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide has a molecular weight of 438.98 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide is sourced from PubChem (CID 132671705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).