N-(1-amino-3-methyl-1-oxopentan-2-yl)-4-[(4-methylphenyl)sulfonylmethyl]benzamide

C21H26N2O4S — CID 78889210

IUPACN-(1-amino-3-methyl-1-oxopentan-2-yl)-4-[(4-methylphenyl)sulfonylmethyl]benzamide
SMILESCCC(C)C(NC(=O)c1ccc(CS(=O)(=O)c2ccc(C)cc2)cc1)C(N)=O
InChIInChI=1S/C21H26N2O4S/c1-4-15(3)19(20(22)24)23-21(25)17-9-7-16(8-10-17)13-28(26,27)18-11-5-14(2)6-12-18/h5-12,15,19H,4,13H2,1-3H3,(H2,22,24)(H,23,25)
InChIKeyQFYKTPXERFKPCA-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.60
Rot. Bonds8

About N-(1-amino-3-methyl-1-oxopentan-2-yl)-4-[(4-methylphenyl)sulfonylmethyl]benzamide

N-(1-amino-3-methyl-1-oxopentan-2-yl)-4-[(4-methylphenyl)sulfonylmethyl]benzamide (PubChem CID 78889210) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-(1-amino-3-methyl-1-oxopentan-2-yl)-4-[(4-methylphenyl)sulfonylmethyl]benzamide.

Molecular Properties

Compound NameN-(1-amino-3-methyl-1-oxopentan-2-yl)-4-[(4-methylphenyl)sulfonylmethyl]benzamide
PubChem CID78889210
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC NameN-(1-amino-3-methyl-1-oxopentan-2-yl)-4-[(4-methylphenyl)sulfonylmethyl]benzamide
SMILESCCC(C)C(NC(=O)c1ccc(CS(=O)(=O)c2ccc(C)cc2)cc1)C(N)=O
InChIInChI=1S/C21H26N2O4S/c1-4-15(3)19(20(22)24)23-21(25)17-9-7-16(8-10-17)13-28(26,27)18-11-5-14(2)6-12-18/h5-12,15,19H,4,13H2,1-3H3,(H2,22,24)(H,23,25)
InChIKeyQFYKTPXERFKPCA-UHFFFAOYSA-N
XLogP2.60
TPSA106.33 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 ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]butanoic acid
CID 119220917
4-ethyl-N'-[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]benzohydrazide
CID 78888892
N-[(2R)-2-(ethylamino)propyl]-4-[(4-methylphenyl)sulfonylmethyl]benzamide
CID 120654941
N-(1-amino-3-methyl-1-oxopentan-2-yl)-4-iodobenzamide
CID 78773250
4-(benzenesulfonylmethyl)-N-[(4-methylphenyl)-phenylmethyl]benzamide
CID 55757536
N-(2-ethoxyphenyl)-4-[(4-methylphenyl)sulfonylmethyl]benzamide
CID 6456700
N-(1-amino-2,3-dimethylbutan-2-yl)-4-[(4-methylphenyl)sulfonylmethyl]benzamide;hydrochloride
CID 119605692
4-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 24705378
4-[(4-methylphenyl)sulfonylmethyl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 78889026
N-(1-amino-2-methylbutyl)-4-methylbenzamide
CID 18770723
(1-amino-1-oxopropan-2-yl) 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 3956797
(2S,3S)-2-[[4-(acetamidomethyl)benzoyl]amino]-3-methylpentanoic acid
CID 92943759

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-methyl-1-oxopentan-2-yl)-4-[(4-methylphenyl)sulfonylmethyl]benzamide?
The IUPAC name of N-(1-amino-3-methyl-1-oxopentan-2-yl)-4-[(4-methylphenyl)sulfonylmethyl]benzamide (CID 78889210) is N-(1-amino-3-methyl-1-oxopentan-2-yl)-4-[(4-methylphenyl)sulfonylmethyl]benzamide.
What is the SMILES notation for N-(1-amino-3-methyl-1-oxopentan-2-yl)-4-[(4-methylphenyl)sulfonylmethyl]benzamide?
The canonical SMILES for N-(1-amino-3-methyl-1-oxopentan-2-yl)-4-[(4-methylphenyl)sulfonylmethyl]benzamide is CCC(C)C(NC(=O)c1ccc(CS(=O)(=O)c2ccc(C)cc2)cc1)C(N)=O.
What is the InChIKey of N-(1-amino-3-methyl-1-oxopentan-2-yl)-4-[(4-methylphenyl)sulfonylmethyl]benzamide?
The InChIKey is QFYKTPXERFKPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-4-15(3)19(20(22)24)23-21(25)17-9-7-16(8-10-17)13-28(26,27)18-11-5-14(2)6-12-18/h5-12,15,19H,4,13H2,1-3H3,(H2,22,24)(H,23,25).
What are the key properties of N-(1-amino-3-methyl-1-oxopentan-2-yl)-4-[(4-methylphenyl)sulfonylmethyl]benzamide?
N-(1-amino-3-methyl-1-oxopentan-2-yl)-4-[(4-methylphenyl)sulfonylmethyl]benzamide has a molecular weight of 402.52 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-methyl-1-oxopentan-2-yl)-4-[(4-methylphenyl)sulfonylmethyl]benzamide is sourced from PubChem (CID 78889210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).