2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide

C21H27ClN2O4S — CID 132671743

IUPAC2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide
SMILESCCC(C(=O)NC(C)c1ccc(OC)cc1)N(c1cc(Cl)ccc1C)S(C)(=O)=O
InChIInChI=1S/C21H27ClN2O4S/c1-6-19(21(25)23-15(3)16-8-11-18(28-4)12-9-16)24(29(5,26)27)20-13-17(22)10-7-14(20)2/h7-13,15,19H,6H2,1-5H3,(H,23,25)
InChIKeyJTDUPHXJBAPRJZ-UHFFFAOYSA-N
MW438.98 g/mol
LogP4.08
Rot. Bonds8

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

2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide (PubChem CID 132671743) has the molecular formula C21H27ClN2O4S and a molecular weight of 438.98 g/mol. Its IUPAC name is 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide.

Molecular Properties

Compound Name2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide
PubChem CID132671743
Molecular FormulaC21H27ClN2O4S
Molecular Weight438.98 g/mol
Exact Mass438.14
IUPAC Name2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide
SMILESCCC(C(=O)NC(C)c1ccc(OC)cc1)N(c1cc(Cl)ccc1C)S(C)(=O)=O
InChIInChI=1S/C21H27ClN2O4S/c1-6-19(21(25)23-15(3)16-8-11-18(28-4)12-9-16)24(29(5,26)27)20-13-17(22)10-7-14(20)2/h7-13,15,19H,6H2,1-5H3,(H,23,25)
InChIKeyJTDUPHXJBAPRJZ-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

2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide
CID 132671705
(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide
CID 125042859
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-ethoxyphenyl)ethyl]propanamide
CID 43907862
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide
CID 133235166
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]butanamide
CID 133220295
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide
CID 43904618
(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
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide
CID 125087716
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]butanamide
CID 28567324
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(4-methoxyphenyl)butanamide
CID 132668084
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]butanamide
CID 125059450

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide?
The IUPAC name of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide (CID 132671743) is 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide.
What is the SMILES notation for 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide?
The canonical SMILES for 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide is CCC(C(=O)NC(C)c1ccc(OC)cc1)N(c1cc(Cl)ccc1C)S(C)(=O)=O.
What is the InChIKey of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide?
The InChIKey is JTDUPHXJBAPRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O4S/c1-6-19(21(25)23-15(3)16-8-11-18(28-4)12-9-16)24(29(5,26)27)20-13-17(22)10-7-14(20)2/h7-13,15,19H,6H2,1-5H3,(H,23,25).
What are the key properties of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide?
2-(5-chloro-2-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-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide is sourced from PubChem (CID 132671743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).