N-(3-amino-2-methylpropyl)-2-ethylsulfonylbenzamide

C13H20N2O3S — CID 119997396

IUPACN-(3-amino-2-methylpropyl)-2-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)c1ccccc1C(=O)NCC(C)CN
InChIInChI=1S/C13H20N2O3S/c1-3-19(17,18)12-7-5-4-6-11(12)13(16)15-9-10(2)8-14/h4-7,10H,3,8-9,14H2,1-2H3,(H,15,16)
InChIKeyQSPHCHNHDZPYRQ-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.80
Rot. Bonds6

About N-(3-amino-2-methylpropyl)-2-ethylsulfonylbenzamide

N-(3-amino-2-methylpropyl)-2-ethylsulfonylbenzamide (PubChem CID 119997396) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is N-(3-amino-2-methylpropyl)-2-ethylsulfonylbenzamide.

Molecular Properties

Compound NameN-(3-amino-2-methylpropyl)-2-ethylsulfonylbenzamide
PubChem CID119997396
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC NameN-(3-amino-2-methylpropyl)-2-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)c1ccccc1C(=O)NCC(C)CN
InChIInChI=1S/C13H20N2O3S/c1-3-19(17,18)12-7-5-4-6-11(12)13(16)15-9-10(2)8-14/h4-7,10H,3,8-9,14H2,1-2H3,(H,15,16)
InChIKeyQSPHCHNHDZPYRQ-UHFFFAOYSA-N
XLogP0.80
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-amino-2-methylpropyl)-2-propylsulfonylbenzamide
CID 119995898
2-ethylsulfonyl-N-[2-(methylamino)propyl]benzamide;hydrochloride
CID 120831298
2-ethylsulfonyl-N-(2-hydroxypentyl)benzamide
CID 115700538
(2S)-3-[(2-ethylsulfonylbenzoyl)amino]-2-hydroxypropanoic acid
CID 107832831
N-(3-amino-2-methylpropyl)-2-methylbenzamide
CID 62666683
N-(2-amino-2-methylpropyl)-2-ethylsulfonylbenzamide
CID 119629127
N-(3-amino-2-methylpropyl)-2-chlorobenzamide;hydrochloride
CID 119998030
N-(3-amino-2-methylpropyl)-2-(methanesulfonamido)benzamide;hydrochloride
CID 119996445
(2R)-2-[(2-ethylsulfonylbenzoyl)amino]propanoic acid
CID 54991408
2-ethylsulfonyl-N-heptylbenzamide
CID 46779028
N-(1-aminohexan-2-yl)-2-ethylsulfonylbenzamide;hydrochloride
CID 119667537
1-(2-ethylsulfonylphenyl)ethanone
CID 118020273

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methylpropyl)-2-ethylsulfonylbenzamide?
The IUPAC name of N-(3-amino-2-methylpropyl)-2-ethylsulfonylbenzamide (CID 119997396) is N-(3-amino-2-methylpropyl)-2-ethylsulfonylbenzamide.
What is the SMILES notation for N-(3-amino-2-methylpropyl)-2-ethylsulfonylbenzamide?
The canonical SMILES for N-(3-amino-2-methylpropyl)-2-ethylsulfonylbenzamide is CCS(=O)(=O)c1ccccc1C(=O)NCC(C)CN.
What is the InChIKey of N-(3-amino-2-methylpropyl)-2-ethylsulfonylbenzamide?
The InChIKey is QSPHCHNHDZPYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-3-19(17,18)12-7-5-4-6-11(12)13(16)15-9-10(2)8-14/h4-7,10H,3,8-9,14H2,1-2H3,(H,15,16).
What are the key properties of N-(3-amino-2-methylpropyl)-2-ethylsulfonylbenzamide?
N-(3-amino-2-methylpropyl)-2-ethylsulfonylbenzamide has a molecular weight of 284.38 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methylpropyl)-2-ethylsulfonylbenzamide is sourced from PubChem (CID 119997396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).