4-chloro-N-[3-[(E)-3-[5-(hydroxymethyl)-2-methoxyphenyl]prop-2-enoyl]phenyl]benzenesulfonamide

C23H20ClNO5S — CID 164822966

IUPAC4-chloro-N-[3-[(E)-3-[5-(hydroxymethyl)-2-methoxyphenyl]prop-2-enoyl]phenyl]benzenesulfonamide
SMILESCOc1ccc(CO)cc1/C=C/C(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H20ClNO5S/c1-30-23-12-5-16(15-26)13-18(23)6-11-22(27)17-3-2-4-20(14-17)25-31(28,29)21-9-7-19(24)8-10-21/h2-14,25-26H,15H2,1H3/b11-6+
InChIKeyBGPPNFTWAXVSJV-IZZDOVSWSA-N
MW457.94 g/mol
LogP4.54
Rot. Bonds8

About 4-chloro-N-[3-[(E)-3-[5-(hydroxymethyl)-2-methoxyphenyl]prop-2-enoyl]phenyl]benzenesulfonamide

4-chloro-N-[3-[(E)-3-[5-(hydroxymethyl)-2-methoxyphenyl]prop-2-enoyl]phenyl]benzenesulfonamide (PubChem CID 164822966) has the molecular formula C23H20ClNO5S and a molecular weight of 457.94 g/mol. Its IUPAC name is 4-chloro-N-[3-[(E)-3-[5-(hydroxymethyl)-2-methoxyphenyl]prop-2-enoyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-[(E)-3-[5-(hydroxymethyl)-2-methoxyphenyl]prop-2-enoyl]phenyl]benzenesulfonamide
PubChem CID164822966
Molecular FormulaC23H20ClNO5S
Molecular Weight457.94 g/mol
Exact Mass457.08
IUPAC Name4-chloro-N-[3-[(E)-3-[5-(hydroxymethyl)-2-methoxyphenyl]prop-2-enoyl]phenyl]benzenesulfonamide
SMILESCOc1ccc(CO)cc1/C=C/C(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H20ClNO5S/c1-30-23-12-5-16(15-26)13-18(23)6-11-22(27)17-3-2-4-20(14-17)25-31(28,29)21-9-7-19(24)8-10-21/h2-14,25-26H,15H2,1H3/b11-6+
InChIKeyBGPPNFTWAXVSJV-IZZDOVSWSA-N
XLogP4.54
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 54.54
H-Bond Donors ≤ 52
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 4-chloro-N-[3-[(E)-3-[5-(hydroxymethyl)-2-methoxyphenyl]prop-2-enoyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-[(E)-3-[5-(hydroxymethyl)-2-methoxyphenyl]prop-2-enoyl]phenyl]benzenesulfonamide (CID 164822966) is 4-chloro-N-[3-[(E)-3-[5-(hydroxymethyl)-2-methoxyphenyl]prop-2-enoyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-[(E)-3-[5-(hydroxymethyl)-2-methoxyphenyl]prop-2-enoyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-[(E)-3-[5-(hydroxymethyl)-2-methoxyphenyl]prop-2-enoyl]phenyl]benzenesulfonamide is COc1ccc(CO)cc1/C=C/C(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-chloro-N-[3-[(E)-3-[5-(hydroxymethyl)-2-methoxyphenyl]prop-2-enoyl]phenyl]benzenesulfonamide?
The InChIKey is BGPPNFTWAXVSJV-IZZDOVSWSA-N. The full InChI is InChI=1S/C23H20ClNO5S/c1-30-23-12-5-16(15-26)13-18(23)6-11-22(27)17-3-2-4-20(14-17)25-31(28,29)21-9-7-19(24)8-10-21/h2-14,25-26H,15H2,1H3/b11-6+.
What are the key properties of 4-chloro-N-[3-[(E)-3-[5-(hydroxymethyl)-2-methoxyphenyl]prop-2-enoyl]phenyl]benzenesulfonamide?
4-chloro-N-[3-[(E)-3-[5-(hydroxymethyl)-2-methoxyphenyl]prop-2-enoyl]phenyl]benzenesulfonamide has a molecular weight of 457.94 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[(E)-3-[5-(hydroxymethyl)-2-methoxyphenyl]prop-2-enoyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 164822966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).