5-[4-(1-cyano-2-methylpropyl)piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide

C19H25FN4O3S — CID 56586271

IUPAC5-[4-(1-cyano-2-methylpropyl)piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1cc(C(=O)N2CCN(C(C#N)C(C)C)CC2)ccc1F
InChIInChI=1S/C19H25FN4O3S/c1-4-7-22-28(26,27)18-12-15(5-6-16(18)20)19(25)24-10-8-23(9-11-24)17(13-21)14(2)3/h4-6,12,14,17,22H,1,7-11H2,2-3H3
InChIKeyGJMZUQMILQYNAZ-UHFFFAOYSA-N
MW408.50 g/mol
LogP1.60
Rot. Bonds7

About 5-[4-(1-cyano-2-methylpropyl)piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide

5-[4-(1-cyano-2-methylpropyl)piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide (PubChem CID 56586271) has the molecular formula C19H25FN4O3S and a molecular weight of 408.50 g/mol. Its IUPAC name is 5-[4-(1-cyano-2-methylpropyl)piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name5-[4-(1-cyano-2-methylpropyl)piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide
PubChem CID56586271
Molecular FormulaC19H25FN4O3S
Molecular Weight408.50 g/mol
Exact Mass408.16
IUPAC Name5-[4-(1-cyano-2-methylpropyl)piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1cc(C(=O)N2CCN(C(C#N)C(C)C)CC2)ccc1F
InChIInChI=1S/C19H25FN4O3S/c1-4-7-22-28(26,27)18-12-15(5-6-16(18)20)19(25)24-10-8-23(9-11-24)17(13-21)14(2)3/h4-6,12,14,17,22H,1,7-11H2,2-3H3
InChIKeyGJMZUQMILQYNAZ-UHFFFAOYSA-N
XLogP1.60
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-(piperidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 134004887
5-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide
CID 55595841
5-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide
CID 55913569
2-fluoro-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 55919329
2-fluoro-5-[3-(methanesulfonamido)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 55930964
4-fluoro-N-prop-2-enyl-3-(prop-2-enylsulfamoyl)benzamide
CID 47162107
5-[3-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide
CID 56548003
2-fluoro-5-[[(4-fluorobenzoyl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide
CID 55581588
3-(2-cyanopropylsulfamoyl)-4-fluorobenzoic acid
CID 62668422
N-[3-(butan-2-ylamino)-3-oxopropyl]-4-fluoro-3-(prop-2-enylsulfamoyl)benzamide
CID 55992642
2-fluoro-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 55911985
2-fluoro-5-(2-methyl-2,3-dihydroindole-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 134004891

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-cyano-2-methylpropyl)piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 5-[4-(1-cyano-2-methylpropyl)piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide (CID 56586271) is 5-[4-(1-cyano-2-methylpropyl)piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 5-[4-(1-cyano-2-methylpropyl)piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 5-[4-(1-cyano-2-methylpropyl)piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide is C=CCNS(=O)(=O)c1cc(C(=O)N2CCN(C(C#N)C(C)C)CC2)ccc1F.
What is the InChIKey of 5-[4-(1-cyano-2-methylpropyl)piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide?
The InChIKey is GJMZUQMILQYNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O3S/c1-4-7-22-28(26,27)18-12-15(5-6-16(18)20)19(25)24-10-8-23(9-11-24)17(13-21)14(2)3/h4-6,12,14,17,22H,1,7-11H2,2-3H3.
What are the key properties of 5-[4-(1-cyano-2-methylpropyl)piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide?
5-[4-(1-cyano-2-methylpropyl)piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide has a molecular weight of 408.50 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-cyano-2-methylpropyl)piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 56586271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).