2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide

C22H29ClN2O4S — CID 46763931

IUPAC2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide
SMILESCOc1ccc(C(CC(C)C)NC(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H29ClN2O4S/c1-15(2)12-21(17-7-10-19(29-4)11-8-17)24-22(26)14-25(30(5,27)28)18-9-6-16(3)20(23)13-18/h6-11,13,15,21H,12,14H2,1-5H3,(H,24,26)
InChIKeyLSOBQEKRNZFFHO-UHFFFAOYSA-N
MW453.00 g/mol
LogP4.33
Rot. Bonds9

About 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide

2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide (PubChem CID 46763931) has the molecular formula C22H29ClN2O4S and a molecular weight of 453.00 g/mol. Its IUPAC name is 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide
PubChem CID46763931
Molecular FormulaC22H29ClN2O4S
Molecular Weight453.00 g/mol
Exact Mass452.15
IUPAC Name2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide
SMILESCOc1ccc(C(CC(C)C)NC(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H29ClN2O4S/c1-15(2)12-21(17-7-10-19(29-4)11-8-17)24-22(26)14-25(30(5,27)28)18-9-6-16(3)20(23)13-18/h6-11,13,15,21H,12,14H2,1-5H3,(H,24,26)
InChIKeyLSOBQEKRNZFFHO-UHFFFAOYSA-N
XLogP4.33
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.00
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 94019164
N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonylanilino)acetamide
CID 92673488
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 28572366
2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 43916160
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 94016440
N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 28632707
2-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 28572798
N-[1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide
CID 43915575
2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 43886110
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 43916886
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(3-methylbutan-2-yl)acetamide
CID 133166319
2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 30219828

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
The IUPAC name of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide (CID 46763931) is 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide.
What is the SMILES notation for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
The canonical SMILES for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide is COc1ccc(C(CC(C)C)NC(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
The InChIKey is LSOBQEKRNZFFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O4S/c1-15(2)12-21(17-7-10-19(29-4)11-8-17)24-22(26)14-25(30(5,27)28)18-9-6-16(3)20(23)13-18/h6-11,13,15,21H,12,14H2,1-5H3,(H,24,26).
What are the key properties of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide has a molecular weight of 453.00 g/mol, XLogP of 4.33, 9 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)-3-methylbutyl]acetamide is sourced from PubChem (CID 46763931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).