N-[(2S)-butan-2-yl]-2-[3-(4-methylphenyl)sulfonylpropanoylamino]benzamide

C21H26N2O4S — CID 39996049

IUPACN-[(2S)-butan-2-yl]-2-[3-(4-methylphenyl)sulfonylpropanoylamino]benzamide
SMILESCC[C@H](C)NC(=O)c1ccccc1NC(=O)CCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H26N2O4S/c1-4-16(3)22-21(25)18-7-5-6-8-19(18)23-20(24)13-14-28(26,27)17-11-9-15(2)10-12-17/h5-12,16H,4,13-14H2,1-3H3,(H,22,25)(H,23,24)/t16-/m0/s1
InChIKeyLCYVLZYLYPDYNS-INIZCTEOSA-N
MW402.52 g/mol
LogP3.33
Rot. Bonds8

About N-[(2S)-butan-2-yl]-2-[3-(4-methylphenyl)sulfonylpropanoylamino]benzamide

N-[(2S)-butan-2-yl]-2-[3-(4-methylphenyl)sulfonylpropanoylamino]benzamide (PubChem CID 39996049) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[3-(4-methylphenyl)sulfonylpropanoylamino]benzamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[3-(4-methylphenyl)sulfonylpropanoylamino]benzamide
PubChem CID39996049
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC NameN-[(2S)-butan-2-yl]-2-[3-(4-methylphenyl)sulfonylpropanoylamino]benzamide
SMILESCC[C@H](C)NC(=O)c1ccccc1NC(=O)CCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H26N2O4S/c1-4-16(3)22-21(25)18-7-5-6-8-19(18)23-20(24)13-14-28(26,27)17-11-9-15(2)10-12-17/h5-12,16H,4,13-14H2,1-3H3,(H,22,25)(H,23,24)/t16-/m0/s1
InChIKeyLCYVLZYLYPDYNS-INIZCTEOSA-N
XLogP3.33
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-butan-2-yl]-2-[(4-methylbenzoyl)amino]benzamide
CID 893770
N-butan-2-yl-2-[(4-methylbenzoyl)amino]benzamide
CID 2942993
N-[(2S)-butan-2-yl]-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzamide
CID 34736203
N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126119056
N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126118603
N-(2-bromophenyl)-3-(4-methylphenyl)sulfonylpropanamide
CID 4547649
N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126121860
N-butan-2-yl-2-[4-(methylamino)butanoylamino]benzamide
CID 60843100
N-butan-2-yl-2-[[4-[methyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]benzamide
CID 2947855
N-butan-2-yl-2-[[3-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzamide
CID 19062390
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 1005944
3-(4-methylphenyl)sulfonyl-N-(2-phenylphenyl)propanamide
CID 26727449

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[3-(4-methylphenyl)sulfonylpropanoylamino]benzamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-[3-(4-methylphenyl)sulfonylpropanoylamino]benzamide (CID 39996049) is N-[(2S)-butan-2-yl]-2-[3-(4-methylphenyl)sulfonylpropanoylamino]benzamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[3-(4-methylphenyl)sulfonylpropanoylamino]benzamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[3-(4-methylphenyl)sulfonylpropanoylamino]benzamide is CC[C@H](C)NC(=O)c1ccccc1NC(=O)CCS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[3-(4-methylphenyl)sulfonylpropanoylamino]benzamide?
The InChIKey is LCYVLZYLYPDYNS-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-4-16(3)22-21(25)18-7-5-6-8-19(18)23-20(24)13-14-28(26,27)17-11-9-15(2)10-12-17/h5-12,16H,4,13-14H2,1-3H3,(H,22,25)(H,23,24)/t16-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[3-(4-methylphenyl)sulfonylpropanoylamino]benzamide?
N-[(2S)-butan-2-yl]-2-[3-(4-methylphenyl)sulfonylpropanoylamino]benzamide has a molecular weight of 402.52 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[3-(4-methylphenyl)sulfonylpropanoylamino]benzamide is sourced from PubChem (CID 39996049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).