4-[[[(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide

C17H24N6O3S — CID 108863908

IUPAC4-[[[(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide
SMILESN#C/C(=C/NCc1ccc(S(N)(=O)=O)cc1)C(=O)N1CCN(CCN)CC1
InChIInChI=1S/C17H24N6O3S/c18-5-6-22-7-9-23(10-8-22)17(24)15(11-19)13-21-12-14-1-3-16(4-2-14)27(20,25)26/h1-4,13,21H,5-10,12,18H2,(H2,20,25,26)/b15-13-
InChIKeyLTMYWYLMQQYVQQ-SQFISAMPSA-N
MW392.49 g/mol
LogP-1.07
Rot. Bonds7

About 4-[[[(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide

4-[[[(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide (PubChem CID 108863908) has the molecular formula C17H24N6O3S and a molecular weight of 392.49 g/mol. Its IUPAC name is 4-[[[(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide
PubChem CID108863908
Molecular FormulaC17H24N6O3S
Molecular Weight392.49 g/mol
Exact Mass392.16
IUPAC Name4-[[[(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide
SMILESN#C/C(=C/NCc1ccc(S(N)(=O)=O)cc1)C(=O)N1CCN(CCN)CC1
InChIInChI=1S/C17H24N6O3S/c18-5-6-22-7-9-23(10-8-22)17(24)15(11-19)13-21-12-14-1-3-16(4-2-14)27(20,25)26/h1-4,13,21H,5-10,12,18H2,(H2,20,25,26)/b15-13-
InChIKeyLTMYWYLMQQYVQQ-SQFISAMPSA-N
XLogP-1.07
TPSA145.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

(Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108861896
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(propylamino)prop-2-enenitrile
CID 108863640
(Z)-3-(4-aminoanilino)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108863628
4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide
CID 108834809
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2-bromoanilino)prop-2-enenitrile
CID 108864166
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(4-bromoanilino)prop-2-enenitrile
CID 108863616
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[2-(3-fluorophenyl)ethylamino]prop-2-enenitrile
CID 108864304
(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
4-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]benzenesulfonamide
CID 108862208
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(3,5-dimethylanilino)prop-2-enenitrile
CID 108864132
4-[[(Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enoyl]amino]butanoic acid
CID 108845931

Frequently Asked Questions

What is the IUPAC name of 4-[[[(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide (CID 108863908) is 4-[[[(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide is N#C/C(=C/NCc1ccc(S(N)(=O)=O)cc1)C(=O)N1CCN(CCN)CC1.
What is the InChIKey of 4-[[[(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide?
The InChIKey is LTMYWYLMQQYVQQ-SQFISAMPSA-N. The full InChI is InChI=1S/C17H24N6O3S/c18-5-6-22-7-9-23(10-8-22)17(24)15(11-19)13-21-12-14-1-3-16(4-2-14)27(20,25)26/h1-4,13,21H,5-10,12,18H2,(H2,20,25,26)/b15-13-.
What are the key properties of 4-[[[(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide?
4-[[[(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide has a molecular weight of 392.49 g/mol, XLogP of -1.07, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 108863908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).