N-[(2-chlorophenyl)methyl]-4-[(E)-3-pyridin-3-ylprop-2-enoyl]benzenesulfonamide

C21H17ClN2O3S — CID 40701523

IUPACN-[(2-chlorophenyl)methyl]-4-[(E)-3-pyridin-3-ylprop-2-enoyl]benzenesulfonamide
SMILESO=C(/C=C/c1cccnc1)c1ccc(S(=O)(=O)NCc2ccccc2Cl)cc1
InChIInChI=1S/C21H17ClN2O3S/c22-20-6-2-1-5-18(20)15-24-28(26,27)19-10-8-17(9-11-19)21(25)12-7-16-4-3-13-23-14-16/h1-14,24H,15H2/b12-7+
InChIKeyDBYSPKGCDKGCOR-KPKJPENVSA-N
MW412.90 g/mol
LogP4.11
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-4-[(E)-3-pyridin-3-ylprop-2-enoyl]benzenesulfonamide

N-[(2-chlorophenyl)methyl]-4-[(E)-3-pyridin-3-ylprop-2-enoyl]benzenesulfonamide (PubChem CID 40701523) has the molecular formula C21H17ClN2O3S and a molecular weight of 412.90 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-[(E)-3-pyridin-3-ylprop-2-enoyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-4-[(E)-3-pyridin-3-ylprop-2-enoyl]benzenesulfonamide
PubChem CID40701523
Molecular FormulaC21H17ClN2O3S
Molecular Weight412.90 g/mol
Exact Mass412.06
IUPAC NameN-[(2-chlorophenyl)methyl]-4-[(E)-3-pyridin-3-ylprop-2-enoyl]benzenesulfonamide
SMILESO=C(/C=C/c1cccnc1)c1ccc(S(=O)(=O)NCc2ccccc2Cl)cc1
InChIInChI=1S/C21H17ClN2O3S/c22-20-6-2-1-5-18(20)15-24-28(26,27)19-10-8-17(9-11-19)21(25)12-7-16-4-3-13-23-14-16/h1-14,24H,15H2/b12-7+
InChIKeyDBYSPKGCDKGCOR-KPKJPENVSA-N
XLogP4.11
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2-chlorophenyl)methyl]-4-[(E)-3-pyridin-3-ylprop-2-enoyl]benzenesulfonamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-4-[(E)-3-pyridin-3-ylprop-2-enoyl]benzenesulfonamide (CID 40701523) is N-[(2-chlorophenyl)methyl]-4-[(E)-3-pyridin-3-ylprop-2-enoyl]benzenesulfonamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-4-[(E)-3-pyridin-3-ylprop-2-enoyl]benzenesulfonamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-[(E)-3-pyridin-3-ylprop-2-enoyl]benzenesulfonamide is O=C(/C=C/c1cccnc1)c1ccc(S(=O)(=O)NCc2ccccc2Cl)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-4-[(E)-3-pyridin-3-ylprop-2-enoyl]benzenesulfonamide?
The InChIKey is DBYSPKGCDKGCOR-KPKJPENVSA-N. The full InChI is InChI=1S/C21H17ClN2O3S/c22-20-6-2-1-5-18(20)15-24-28(26,27)19-10-8-17(9-11-19)21(25)12-7-16-4-3-13-23-14-16/h1-14,24H,15H2/b12-7+.
What are the key properties of N-[(2-chlorophenyl)methyl]-4-[(E)-3-pyridin-3-ylprop-2-enoyl]benzenesulfonamide?
N-[(2-chlorophenyl)methyl]-4-[(E)-3-pyridin-3-ylprop-2-enoyl]benzenesulfonamide has a molecular weight of 412.90 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-4-[(E)-3-pyridin-3-ylprop-2-enoyl]benzenesulfonamide is sourced from PubChem (CID 40701523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).