4-chloro-N-[1-[4-(methanesulfonamido)anilino]-3-methyl-1-oxobutan-2-yl]benzamide

C19H22ClN3O4S — CID 46521295

IUPAC4-chloro-N-[1-[4-(methanesulfonamido)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C19H22ClN3O4S/c1-12(2)17(22-18(24)13-4-6-14(20)7-5-13)19(25)21-15-8-10-16(11-9-15)23-28(3,26)27/h4-12,17,23H,1-3H3,(H,21,25)(H,22,24)
InChIKeyVHKKXNGLMFBYBE-UHFFFAOYSA-N
MW423.92 g/mol
LogP3.10
Rot. Bonds7

About 4-chloro-N-[1-[4-(methanesulfonamido)anilino]-3-methyl-1-oxobutan-2-yl]benzamide

4-chloro-N-[1-[4-(methanesulfonamido)anilino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 46521295) has the molecular formula C19H22ClN3O4S and a molecular weight of 423.92 g/mol. Its IUPAC name is 4-chloro-N-[1-[4-(methanesulfonamido)anilino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[4-(methanesulfonamido)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID46521295
Molecular FormulaC19H22ClN3O4S
Molecular Weight423.92 g/mol
Exact Mass423.10
IUPAC Name4-chloro-N-[1-[4-(methanesulfonamido)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C19H22ClN3O4S/c1-12(2)17(22-18(24)13-4-6-14(20)7-5-13)19(25)21-15-8-10-16(11-9-15)23-28(3,26)27/h4-12,17,23H,1-3H3,(H,21,25)(H,22,24)
InChIKeyVHKKXNGLMFBYBE-UHFFFAOYSA-N
XLogP3.10
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.92
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 74292353
4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
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4-chloro-N-[1-[4-(cyclopropanecarbonylamino)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 24601515
4-chloro-N-[3-methyl-1-(3-methylsulfonylanilino)-1-oxobutan-2-yl]benzamide
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4-fluoro-N-[(2R)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 95264771
4-chloro-N-[(2S)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]benzamide
CID 7321021
N-[(2S)-1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-hydroxybenzamide
CID 102165998
N-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 2934696
4-chloro-N-[1-(2-hydroxyethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 78783056
N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 55915830
N-[1-[1-[4-(carbamoylamino)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 55962435
4-chloro-N-[(2S)-3-methyl-1-(3-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide
CID 24536254

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[4-(methanesulfonamido)anilino]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[1-[4-(methanesulfonamido)anilino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 46521295) is 4-chloro-N-[1-[4-(methanesulfonamido)anilino]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-[4-(methanesulfonamido)anilino]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[1-[4-(methanesulfonamido)anilino]-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of 4-chloro-N-[1-[4-(methanesulfonamido)anilino]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is VHKKXNGLMFBYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O4S/c1-12(2)17(22-18(24)13-4-6-14(20)7-5-13)19(25)21-15-8-10-16(11-9-15)23-28(3,26)27/h4-12,17,23H,1-3H3,(H,21,25)(H,22,24).
What are the key properties of 4-chloro-N-[1-[4-(methanesulfonamido)anilino]-3-methyl-1-oxobutan-2-yl]benzamide?
4-chloro-N-[1-[4-(methanesulfonamido)anilino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 423.92 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[4-(methanesulfonamido)anilino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 46521295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).