N-(2-aminoethyl)-2-[3-(2-methylpropylsulfonyl)propanoylamino]benzamide;hydrochloride

C16H26ClN3O4S — CID 120603370

IUPACN-(2-aminoethyl)-2-[3-(2-methylpropylsulfonyl)propanoylamino]benzamide;hydrochloride
SMILESCC(C)CS(=O)(=O)CCC(=O)Nc1ccccc1C(=O)NCCN.Cl
InChIInChI=1S/C16H25N3O4S.ClH/c1-12(2)11-24(22,23)10-7-15(20)19-14-6-4-3-5-13(14)16(21)18-9-8-17;/h3-6,12H,7-11,17H2,1-2H3,(H,18,21)(H,19,20);1H
InChIKeyFAVVDHANUXTBBM-UHFFFAOYSA-N
MW391.92 g/mol
LogP1.20
Rot. Bonds9

About N-(2-aminoethyl)-2-[3-(2-methylpropylsulfonyl)propanoylamino]benzamide;hydrochloride

N-(2-aminoethyl)-2-[3-(2-methylpropylsulfonyl)propanoylamino]benzamide;hydrochloride (PubChem CID 120603370) has the molecular formula C16H26ClN3O4S and a molecular weight of 391.92 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[3-(2-methylpropylsulfonyl)propanoylamino]benzamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[3-(2-methylpropylsulfonyl)propanoylamino]benzamide;hydrochloride
PubChem CID120603370
Molecular FormulaC16H26ClN3O4S
Molecular Weight391.92 g/mol
Exact Mass391.13
IUPAC NameN-(2-aminoethyl)-2-[3-(2-methylpropylsulfonyl)propanoylamino]benzamide;hydrochloride
SMILESCC(C)CS(=O)(=O)CCC(=O)Nc1ccccc1C(=O)NCCN.Cl
InChIInChI=1S/C16H25N3O4S.ClH/c1-12(2)11-24(22,23)10-7-15(20)19-14-6-4-3-5-13(14)16(21)18-9-8-17;/h3-6,12H,7-11,17H2,1-2H3,(H,18,21)(H,19,20);1H
InChIKeyFAVVDHANUXTBBM-UHFFFAOYSA-N
XLogP1.20
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-aminoethyl)-2-[[2-[methyl(propan-2-yl)amino]acetyl]amino]benzamide;dihydrochloride
CID 120603824
N-(2-hydroxyphenyl)-3-(2-methylpropylsulfonyl)propanamide
CID 47038208
N-(2-aminoethyl)-2-(3,5-dimethylhexanoylamino)benzamide
CID 120603507
N-(2-aminoethyl)-2-(4,4-dimethylpentanoylamino)benzamide
CID 120604437
N-(2-aminoethyl)-2-(3-phenylbutanoylamino)benzamide
CID 120604234
N-[2-(2-aminoethylcarbamoyl)phenyl]-N',N'-dimethylpentanediamide
CID 120603511
N-(2-aminoethyl)-2-(4-benzamidobutanoylamino)benzamide
CID 120604009
N-(2-aminoethyl)-2-[[2-(butanoylamino)acetyl]amino]benzamide
CID 120603546
N-(2-aminoethyl)-2-(4-ethoxybutanoylamino)benzamide
CID 107000016
N-(2-aminoethyl)-2-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]benzamide;hydrochloride
CID 120604472
N-(2-aminoethyl)-2-[(2-tert-butylsulfanylacetyl)amino]benzamide;hydrochloride
CID 120604222
N-[2-(aminomethyl)phenyl]-4-(2-methylpropylsulfonyl)butanamide
CID 64698214

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[3-(2-methylpropylsulfonyl)propanoylamino]benzamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-2-[3-(2-methylpropylsulfonyl)propanoylamino]benzamide;hydrochloride (CID 120603370) is N-(2-aminoethyl)-2-[3-(2-methylpropylsulfonyl)propanoylamino]benzamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-2-[3-(2-methylpropylsulfonyl)propanoylamino]benzamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-2-[3-(2-methylpropylsulfonyl)propanoylamino]benzamide;hydrochloride is CC(C)CS(=O)(=O)CCC(=O)Nc1ccccc1C(=O)NCCN.Cl.
What is the InChIKey of N-(2-aminoethyl)-2-[3-(2-methylpropylsulfonyl)propanoylamino]benzamide;hydrochloride?
The InChIKey is FAVVDHANUXTBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4S.ClH/c1-12(2)11-24(22,23)10-7-15(20)19-14-6-4-3-5-13(14)16(21)18-9-8-17;/h3-6,12H,7-11,17H2,1-2H3,(H,18,21)(H,19,20);1H.
What are the key properties of N-(2-aminoethyl)-2-[3-(2-methylpropylsulfonyl)propanoylamino]benzamide;hydrochloride?
N-(2-aminoethyl)-2-[3-(2-methylpropylsulfonyl)propanoylamino]benzamide;hydrochloride has a molecular weight of 391.92 g/mol, XLogP of 1.20, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[3-(2-methylpropylsulfonyl)propanoylamino]benzamide;hydrochloride is sourced from PubChem (CID 120603370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).