2-amino-N-[4-(benzenesulfonyl)-1-phenylbut-3-en-2-yl]acetamide;hydrochloride

C18H21ClN2O3S — CID 70065138

IUPAC2-amino-N-[4-(benzenesulfonyl)-1-phenylbut-3-en-2-yl]acetamide;hydrochloride
SMILESCl.NCC(=O)NC(C=CS(=O)(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H20N2O3S.ClH/c19-14-18(21)20-16(13-15-7-3-1-4-8-15)11-12-24(22,23)17-9-5-2-6-10-17;/h1-12,16H,13-14,19H2,(H,20,21);1H
InChIKeyGMEMFPPVVOGXAX-UHFFFAOYSA-N
MW380.90 g/mol
LogP2.08
Rot. Bonds7

About 2-amino-N-[4-(benzenesulfonyl)-1-phenylbut-3-en-2-yl]acetamide;hydrochloride

2-amino-N-[4-(benzenesulfonyl)-1-phenylbut-3-en-2-yl]acetamide;hydrochloride (PubChem CID 70065138) has the molecular formula C18H21ClN2O3S and a molecular weight of 380.90 g/mol. Its IUPAC name is 2-amino-N-[4-(benzenesulfonyl)-1-phenylbut-3-en-2-yl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[4-(benzenesulfonyl)-1-phenylbut-3-en-2-yl]acetamide;hydrochloride
PubChem CID70065138
Molecular FormulaC18H21ClN2O3S
Molecular Weight380.90 g/mol
Exact Mass380.10
IUPAC Name2-amino-N-[4-(benzenesulfonyl)-1-phenylbut-3-en-2-yl]acetamide;hydrochloride
SMILESCl.NCC(=O)NC(C=CS(=O)(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H20N2O3S.ClH/c19-14-18(21)20-16(13-15-7-3-1-4-8-15)11-12-24(22,23)17-9-5-2-6-10-17;/h1-12,16H,13-14,19H2,(H,20,21);1H
InChIKeyGMEMFPPVVOGXAX-UHFFFAOYSA-N
XLogP2.08
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide
CID 70545429
2-amino-N-[1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-4-methylpentanamide
CID 69271657
2-amino-N-[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]acetamide
CID 101201806
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18490124
(E,3R)-5-amino-1-(benzenesulfonyl)pent-1-en-3-ol
CID 10926321
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 70603822
(2R)-2-[(2-aminoacetyl)amino]-N-methyl-3-phenylpropanamide
CID 11142613
N-[(2S)-1-(2-acetylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]-2-aminoacetamide
CID 131712285
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 6992494
(2S,3S)-2-[(2-aminoacetyl)amino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)pentanamide
CID 141392104
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 18490116
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 18490161

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-(benzenesulfonyl)-1-phenylbut-3-en-2-yl]acetamide;hydrochloride?
The IUPAC name of 2-amino-N-[4-(benzenesulfonyl)-1-phenylbut-3-en-2-yl]acetamide;hydrochloride (CID 70065138) is 2-amino-N-[4-(benzenesulfonyl)-1-phenylbut-3-en-2-yl]acetamide;hydrochloride.
What is the SMILES notation for 2-amino-N-[4-(benzenesulfonyl)-1-phenylbut-3-en-2-yl]acetamide;hydrochloride?
The canonical SMILES for 2-amino-N-[4-(benzenesulfonyl)-1-phenylbut-3-en-2-yl]acetamide;hydrochloride is Cl.NCC(=O)NC(C=CS(=O)(=O)c1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-amino-N-[4-(benzenesulfonyl)-1-phenylbut-3-en-2-yl]acetamide;hydrochloride?
The InChIKey is GMEMFPPVVOGXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S.ClH/c19-14-18(21)20-16(13-15-7-3-1-4-8-15)11-12-24(22,23)17-9-5-2-6-10-17;/h1-12,16H,13-14,19H2,(H,20,21);1H.
What are the key properties of 2-amino-N-[4-(benzenesulfonyl)-1-phenylbut-3-en-2-yl]acetamide;hydrochloride?
2-amino-N-[4-(benzenesulfonyl)-1-phenylbut-3-en-2-yl]acetamide;hydrochloride has a molecular weight of 380.90 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-(benzenesulfonyl)-1-phenylbut-3-en-2-yl]acetamide;hydrochloride is sourced from PubChem (CID 70065138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).