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

C18H18N4O3S — CID 108842053

IUPAC(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESCc1ccccc1CN/C=C(/C#N)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H18N4O3S/c1-13-4-2-3-5-14(13)11-21-12-15(10-19)18(23)22-16-6-8-17(9-7-16)26(20,24)25/h2-9,12,21H,11H2,1H3,(H,22,23)(H2,20,24,25)/b15-12-
InChIKeyCMDIGFSNFYQLER-QINSGFPZSA-N
MW370.43 g/mol
LogP1.78
Rot. Bonds6

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

(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(4-sulfamoylphenyl)prop-2-enamide (PubChem CID 108842053) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is (Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(4-sulfamoylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(4-sulfamoylphenyl)prop-2-enamide
PubChem CID108842053
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESCc1ccccc1CN/C=C(/C#N)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H18N4O3S/c1-13-4-2-3-5-14(13)11-21-12-15(10-19)18(23)22-16-6-8-17(9-7-16)26(20,24)25/h2-9,12,21H,11H2,1H3,(H,22,23)(H2,20,24,25)/b15-12-
InChIKeyCMDIGFSNFYQLER-QINSGFPZSA-N
XLogP1.78
TPSA125.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[2-(2-methylphenyl)ethylamino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819369
4-[[(Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819300
(Z)-N-(4-chlorophenyl)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108860793
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(4-sulfamoylanilino)prop-2-enamide
CID 108850704
(Z)-2-cyano-3-(2,2-dimethoxyethylamino)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108841963
(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-propan-2-ylprop-2-enamide
CID 108829789
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(4-sulfamoylanilino)prop-2-enamide
CID 108849212
ethyl 2-[[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]amino]benzoate
CID 108827190
(Z)-N-(4-acetylphenyl)-3-[(2-bromophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108856549
(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823090
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108821788
4-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819373

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(4-sulfamoylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(4-sulfamoylphenyl)prop-2-enamide (CID 108842053) is (Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(4-sulfamoylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(4-sulfamoylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(4-sulfamoylphenyl)prop-2-enamide is Cc1ccccc1CN/C=C(/C#N)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(4-sulfamoylphenyl)prop-2-enamide?
The InChIKey is CMDIGFSNFYQLER-QINSGFPZSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-13-4-2-3-5-14(13)11-21-12-15(10-19)18(23)22-16-6-8-17(9-7-16)26(20,24)25/h2-9,12,21H,11H2,1H3,(H,22,23)(H2,20,24,25)/b15-12-.
What are the key properties of (Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(4-sulfamoylphenyl)prop-2-enamide?
(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(4-sulfamoylphenyl)prop-2-enamide has a molecular weight of 370.43 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(4-sulfamoylphenyl)prop-2-enamide is sourced from PubChem (CID 108842053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).