2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide

C21H26Cl2N2O4S — CID 94019164

IUPAC2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
SMILESCOc1ccc([C@H](CC(C)C)NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H26Cl2N2O4S/c1-14(2)9-20(15-5-7-19(29-3)8-6-15)24-21(26)13-25(30(4,27)28)18-11-16(22)10-17(23)12-18/h5-8,10-12,14,20H,9,13H2,1-4H3,(H,24,26)/t20-/m0/s1
InChIKeyOBZWPAVNDPZPGY-FQEVSTJZSA-N
MW473.42 g/mol
LogP4.67
Rot. Bonds9

About 2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide

2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide (PubChem CID 94019164) has the molecular formula C21H26Cl2N2O4S and a molecular weight of 473.42 g/mol. Its IUPAC name is 2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
PubChem CID94019164
Molecular FormulaC21H26Cl2N2O4S
Molecular Weight473.42 g/mol
Exact Mass472.10
IUPAC Name2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
SMILESCOc1ccc([C@H](CC(C)C)NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H26Cl2N2O4S/c1-14(2)9-20(15-5-7-19(29-3)8-6-15)24-21(26)13-25(30(4,27)28)18-11-16(22)10-17(23)12-18/h5-8,10-12,14,20H,9,13H2,1-4H3,(H,24,26)/t20-/m0/s1
InChIKeyOBZWPAVNDPZPGY-FQEVSTJZSA-N
XLogP4.67
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 54.67
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)-3-methylbutyl]acetamide
CID 46763931
N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonylanilino)acetamide
CID 92673488
2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 43916160
N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 28632707
2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 30219828
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-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 28572798
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 30398115
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]butanamide
CID 133201591
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 43894621
2-[N-(dimethylsulfamoyl)anilino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 99949630

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
The IUPAC name of 2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide (CID 94019164) is 2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide.
What is the SMILES notation for 2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
The canonical SMILES for 2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide is COc1ccc([C@H](CC(C)C)NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
The InChIKey is OBZWPAVNDPZPGY-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H26Cl2N2O4S/c1-14(2)9-20(15-5-7-19(29-3)8-6-15)24-21(26)13-25(30(4,27)28)18-11-16(22)10-17(23)12-18/h5-8,10-12,14,20H,9,13H2,1-4H3,(H,24,26)/t20-/m0/s1.
What are the key properties of 2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide has a molecular weight of 473.42 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide is sourced from PubChem (CID 94019164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).