(Z)-N-(3-chloropropyl)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide

C14H17ClN4O3S — CID 108854127

IUPAC(Z)-N-(3-chloropropyl)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
SMILESN#C/C(=C/NCc1ccc(S(N)(=O)=O)cc1)C(=O)NCCCCl
InChIInChI=1S/C14H17ClN4O3S/c15-6-1-7-19-14(20)12(8-16)10-18-9-11-2-4-13(5-3-11)23(17,21)22/h2-5,10,18H,1,6-7,9H2,(H,19,20)(H2,17,21,22)/b12-10-
InChIKeyHENAWKCFWGRKET-BENRWUELSA-N
MW356.84 g/mol
LogP0.58
Rot. Bonds8

About (Z)-N-(3-chloropropyl)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide

(Z)-N-(3-chloropropyl)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide (PubChem CID 108854127) has the molecular formula C14H17ClN4O3S and a molecular weight of 356.84 g/mol. Its IUPAC name is (Z)-N-(3-chloropropyl)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chloropropyl)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
PubChem CID108854127
Molecular FormulaC14H17ClN4O3S
Molecular Weight356.84 g/mol
Exact Mass356.07
IUPAC Name(Z)-N-(3-chloropropyl)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
SMILESN#C/C(=C/NCc1ccc(S(N)(=O)=O)cc1)C(=O)NCCCCl
InChIInChI=1S/C14H17ClN4O3S/c15-6-1-7-19-14(20)12(8-16)10-18-9-11-2-4-13(5-3-11)23(17,21)22/h2-5,10,18H,1,6-7,9H2,(H,19,20)(H2,17,21,22)/b12-10-
InChIKeyHENAWKCFWGRKET-BENRWUELSA-N
XLogP0.58
TPSA125.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.84
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[(Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enoyl]amino]butanoic acid
CID 108845931
(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108829234
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108835915
(Z)-N-(4-chlorophenyl)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108860793
(Z)-2-cyano-N-cyclopentyl-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108835542
6-[[(Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845281
(Z)-3-[(4-bromophenyl)methylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide
CID 108854690
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108821788
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108840853
(Z)-N-(3-chloropropyl)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]prop-2-enamide
CID 108854258
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108857857
(Z)-N-(3-chloropropyl)-2-cyano-3-(4-phenylbutylamino)prop-2-enamide
CID 108854339

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chloropropyl)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide?
The IUPAC name of (Z)-N-(3-chloropropyl)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide (CID 108854127) is (Z)-N-(3-chloropropyl)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-chloropropyl)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide?
The canonical SMILES for (Z)-N-(3-chloropropyl)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide is N#C/C(=C/NCc1ccc(S(N)(=O)=O)cc1)C(=O)NCCCCl.
What is the InChIKey of (Z)-N-(3-chloropropyl)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide?
The InChIKey is HENAWKCFWGRKET-BENRWUELSA-N. The full InChI is InChI=1S/C14H17ClN4O3S/c15-6-1-7-19-14(20)12(8-16)10-18-9-11-2-4-13(5-3-11)23(17,21)22/h2-5,10,18H,1,6-7,9H2,(H,19,20)(H2,17,21,22)/b12-10-.
What are the key properties of (Z)-N-(3-chloropropyl)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide?
(Z)-N-(3-chloropropyl)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide has a molecular weight of 356.84 g/mol, XLogP of 0.58, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-chloropropyl)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide is sourced from PubChem (CID 108854127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).