(Z)-2-amino-N-[2-(3-chlorophenyl)propan-2-yl]-3-sulfanylbut-2-enamide;1-(3-chlorophenyl)-2-methylpropan-1-one

C23H28Cl2N2O2S — CID 155717382

IUPAC(Z)-2-amino-N-[2-(3-chlorophenyl)propan-2-yl]-3-sulfanylbut-2-enamide;1-(3-chlorophenyl)-2-methylpropan-1-one
SMILESC/C(S)=C(/N)C(=O)NC(C)(C)c1cccc(Cl)c1.CC(C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H17ClN2OS.C10H11ClO/c1-8(18)11(15)12(17)16-13(2,3)9-5-4-6-10(14)7-9;1-7(2)10(12)8-4-3-5-9(11)6-8/h4-7,18H,15H2,1-3H3,(H,16,17);3-7H,1-2H3/b11-8-;
InChIKeyVQCLWTPYGGVNDP-MKFZHGHUSA-N
MW467.46 g/mol
LogP5.99
Rot. Bonds5

About (Z)-2-amino-N-[2-(3-chlorophenyl)propan-2-yl]-3-sulfanylbut-2-enamide;1-(3-chlorophenyl)-2-methylpropan-1-one

(Z)-2-amino-N-[2-(3-chlorophenyl)propan-2-yl]-3-sulfanylbut-2-enamide;1-(3-chlorophenyl)-2-methylpropan-1-one (PubChem CID 155717382) has the molecular formula C23H28Cl2N2O2S and a molecular weight of 467.46 g/mol. Its IUPAC name is (Z)-2-amino-N-[2-(3-chlorophenyl)propan-2-yl]-3-sulfanylbut-2-enamide;1-(3-chlorophenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name(Z)-2-amino-N-[2-(3-chlorophenyl)propan-2-yl]-3-sulfanylbut-2-enamide;1-(3-chlorophenyl)-2-methylpropan-1-one
PubChem CID155717382
Molecular FormulaC23H28Cl2N2O2S
Molecular Weight467.46 g/mol
Exact Mass466.12
IUPAC Name(Z)-2-amino-N-[2-(3-chlorophenyl)propan-2-yl]-3-sulfanylbut-2-enamide;1-(3-chlorophenyl)-2-methylpropan-1-one
SMILESC/C(S)=C(/N)C(=O)NC(C)(C)c1cccc(Cl)c1.CC(C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H17ClN2OS.C10H11ClO/c1-8(18)11(15)12(17)16-13(2,3)9-5-4-6-10(14)7-9;1-7(2)10(12)8-4-3-5-9(11)6-8/h4-7,18H,15H2,1-3H3,(H,16,17);3-7H,1-2H3/b11-8-;
InChIKeyVQCLWTPYGGVNDP-MKFZHGHUSA-N
XLogP5.99
TPSA72.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.46
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)ethanone;1-(3-chlorophenyl)-2-methylpropan-1-one
CID 157068093
4-amino-N-[2-(3-chlorophenyl)propan-2-yl]pentanamide
CID 120563069
(2R)-2-amino-1-(3-chlorophenyl)propan-1-one
CID 58665961
2-amino-N-[2-(3-chlorophenyl)propan-2-yl]pentanamide
CID 119330329
(2R)-2-(tert-butylamino)-1-(3-chlorophenyl)-2-deuteriopropan-1-one
CID 72950433
5-[(3-chlorobenzoyl)amino]-N-[2-(3-chlorophenyl)propan-2-yl]thiadiazole-4-carboxamide
CID 155256824
bis(2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one);dihydrochloride
CID 69303018
(2S)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;hydrobromide
CID 73416165
(2R)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;hydrobromide
CID 73416166
N-[2-(3-chlorophenyl)propan-2-yl]-4-(trifluoromethyl)benzamide
CID 110445853
3-amino-N-[2-(3-chlorophenyl)propan-2-yl]-3-phenylpropanamide;hydrochloride
CID 119951812
3-amino-1-(3-chlorophenyl)-2-methyl-3-phenylpropan-1-one
CID 116599007

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-N-[2-(3-chlorophenyl)propan-2-yl]-3-sulfanylbut-2-enamide;1-(3-chlorophenyl)-2-methylpropan-1-one?
The IUPAC name of (Z)-2-amino-N-[2-(3-chlorophenyl)propan-2-yl]-3-sulfanylbut-2-enamide;1-(3-chlorophenyl)-2-methylpropan-1-one (CID 155717382) is (Z)-2-amino-N-[2-(3-chlorophenyl)propan-2-yl]-3-sulfanylbut-2-enamide;1-(3-chlorophenyl)-2-methylpropan-1-one.
What is the SMILES notation for (Z)-2-amino-N-[2-(3-chlorophenyl)propan-2-yl]-3-sulfanylbut-2-enamide;1-(3-chlorophenyl)-2-methylpropan-1-one?
The canonical SMILES for (Z)-2-amino-N-[2-(3-chlorophenyl)propan-2-yl]-3-sulfanylbut-2-enamide;1-(3-chlorophenyl)-2-methylpropan-1-one is C/C(S)=C(/N)C(=O)NC(C)(C)c1cccc(Cl)c1.CC(C)C(=O)c1cccc(Cl)c1.
What is the InChIKey of (Z)-2-amino-N-[2-(3-chlorophenyl)propan-2-yl]-3-sulfanylbut-2-enamide;1-(3-chlorophenyl)-2-methylpropan-1-one?
The InChIKey is VQCLWTPYGGVNDP-MKFZHGHUSA-N. The full InChI is InChI=1S/C13H17ClN2OS.C10H11ClO/c1-8(18)11(15)12(17)16-13(2,3)9-5-4-6-10(14)7-9;1-7(2)10(12)8-4-3-5-9(11)6-8/h4-7,18H,15H2,1-3H3,(H,16,17);3-7H,1-2H3/b11-8-;.
What are the key properties of (Z)-2-amino-N-[2-(3-chlorophenyl)propan-2-yl]-3-sulfanylbut-2-enamide;1-(3-chlorophenyl)-2-methylpropan-1-one?
(Z)-2-amino-N-[2-(3-chlorophenyl)propan-2-yl]-3-sulfanylbut-2-enamide;1-(3-chlorophenyl)-2-methylpropan-1-one has a molecular weight of 467.46 g/mol, XLogP of 5.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-N-[2-(3-chlorophenyl)propan-2-yl]-3-sulfanylbut-2-enamide;1-(3-chlorophenyl)-2-methylpropan-1-one is sourced from PubChem (CID 155717382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).