N-[(2S)-1-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-3-methyl-1-oxobutan-2-yl]benzamide

C22H29N3O5S — CID 55942871

IUPACN-[(2S)-1-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCCOc1ccc(NC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C22H29N3O5S/c1-6-30-18-13-12-17(14-19(18)31(28,29)25(4)5)23-22(27)20(15(2)3)24-21(26)16-10-8-7-9-11-16/h7-15,20H,6H2,1-5H3,(H,23,27)(H,24,26)/t20-/m0/s1
InChIKeyZLJYPKBXFKLGFP-FQEVSTJZSA-N
MW447.56 g/mol
LogP2.73
Rot. Bonds9

About N-[(2S)-1-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-3-methyl-1-oxobutan-2-yl]benzamide

N-[(2S)-1-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 55942871) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[(2S)-1-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID55942871
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC NameN-[(2S)-1-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCCOc1ccc(NC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C22H29N3O5S/c1-6-30-18-13-12-17(14-19(18)31(28,29)25(4)5)23-22(27)20(15(2)3)24-21(26)16-10-8-7-9-11-16/h7-15,20H,6H2,1-5H3,(H,23,27)(H,24,26)/t20-/m0/s1
InChIKeyZLJYPKBXFKLGFP-FQEVSTJZSA-N
XLogP2.73
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-acetamido-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-3-methylbutanamide
CID 9470181
N-[(2S)-1-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 31743532
(2S)-2-amino-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]propanamide
CID 119273214
N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 55337258
N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-4-propan-2-ylbenzamide
CID 9470040
(2S)-2-amino-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-4-methylpentanamide
CID 119693219
N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-3,3-diphenylpropanamide
CID 27831173
2-amino-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-3-methoxypropanamide;hydrochloride
CID 120984636
2-amino-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]pentanamide;hydrochloride
CID 119273235
N-[1-[3-(dimethylsulfamoyl)-4-methylanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 24635519
N-[2-[3-(diethylsulfamoyl)-4-ethoxyanilino]-2-oxoethyl]benzamide
CID 55349891
N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-3,5-dimethylbenzamide
CID 26421618

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 55942871) is N-[(2S)-1-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-3-methyl-1-oxobutan-2-yl]benzamide is CCOc1ccc(NC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)cc1S(=O)(=O)N(C)C.
What is the InChIKey of N-[(2S)-1-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is ZLJYPKBXFKLGFP-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-6-30-18-13-12-17(14-19(18)31(28,29)25(4)5)23-22(27)20(15(2)3)24-21(26)16-10-8-7-9-11-16/h7-15,20H,6H2,1-5H3,(H,23,27)(H,24,26)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-3-methyl-1-oxobutan-2-yl]benzamide?
N-[(2S)-1-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 447.56 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55942871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).