N-[1-[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide

C22H28ClFN4O3S — CID 72687820

IUPACN-[1-[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide
SMILESCc1nn(CC(C)C)c(Cl)c1C=CC(=O)N1CCCC(NS(=O)(=O)c2cccc(F)c2)C1
InChIInChI=1S/C22H28ClFN4O3S/c1-15(2)13-28-22(23)20(16(3)25-28)9-10-21(29)27-11-5-7-18(14-27)26-32(30,31)19-8-4-6-17(24)12-19/h4,6,8-10,12,15,18,26H,5,7,11,13-14H2,1-3H3
InChIKeyRTWFSBZVPCAWBI-UHFFFAOYSA-N
MW483.01 g/mol
LogP3.62
Rot. Bonds7

About N-[1-[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide

N-[1-[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide (PubChem CID 72687820) has the molecular formula C22H28ClFN4O3S and a molecular weight of 483.01 g/mol. Its IUPAC name is N-[1-[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide
PubChem CID72687820
Molecular FormulaC22H28ClFN4O3S
Molecular Weight483.01 g/mol
Exact Mass482.16
IUPAC NameN-[1-[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide
SMILESCc1nn(CC(C)C)c(Cl)c1C=CC(=O)N1CCCC(NS(=O)(=O)c2cccc(F)c2)C1
InChIInChI=1S/C22H28ClFN4O3S/c1-15(2)13-28-22(23)20(16(3)25-28)9-10-21(29)27-11-5-7-18(14-27)26-32(30,31)19-8-4-6-17(24)12-19/h4,6,8-10,12,15,18,26H,5,7,11,13-14H2,1-3H3
InChIKeyRTWFSBZVPCAWBI-UHFFFAOYSA-N
XLogP3.62
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.01
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[1-[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide (CID 72687820) is N-[1-[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[1-[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[1-[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide is Cc1nn(CC(C)C)c(Cl)c1C=CC(=O)N1CCCC(NS(=O)(=O)c2cccc(F)c2)C1.
What is the InChIKey of N-[1-[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide?
The InChIKey is RTWFSBZVPCAWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN4O3S/c1-15(2)13-28-22(23)20(16(3)25-28)9-10-21(29)27-11-5-7-18(14-27)26-32(30,31)19-8-4-6-17(24)12-19/h4,6,8-10,12,15,18,26H,5,7,11,13-14H2,1-3H3.
What are the key properties of N-[1-[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide?
N-[1-[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide has a molecular weight of 483.01 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 72687820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).