2,5-dichloro-N-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]benzenesulfonamide

C24H21Cl2NO6S — CID 122188435

IUPAC2,5-dichloro-N-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]benzenesulfonamide
SMILESCOc1ccc(/C=C/C(=O)c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)c(OC)c1OC
InChIInChI=1S/C24H21Cl2NO6S/c1-31-21-13-7-16(23(32-2)24(21)33-3)6-12-20(28)15-4-9-18(10-5-15)27-34(29,30)22-14-17(25)8-11-19(22)26/h4-14,27H,1-3H3/b12-6+
InChIKeyCVJOIBIAYDRFPV-WUXMJOGZSA-N
MW522.41 g/mol
LogP5.72
Rot. Bonds9

About 2,5-dichloro-N-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]benzenesulfonamide

2,5-dichloro-N-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]benzenesulfonamide (PubChem CID 122188435) has the molecular formula C24H21Cl2NO6S and a molecular weight of 522.41 g/mol. Its IUPAC name is 2,5-dichloro-N-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]benzenesulfonamide
PubChem CID122188435
Molecular FormulaC24H21Cl2NO6S
Molecular Weight522.41 g/mol
Exact Mass521.05
IUPAC Name2,5-dichloro-N-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]benzenesulfonamide
SMILESCOc1ccc(/C=C/C(=O)c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)c(OC)c1OC
InChIInChI=1S/C24H21Cl2NO6S/c1-31-21-13-7-16(23(32-2)24(21)33-3)6-12-20(28)15-4-9-18(10-5-15)27-34(29,30)22-14-17(25)8-11-19(22)26/h4-14,27H,1-3H3/b12-6+
InChIKeyCVJOIBIAYDRFPV-WUXMJOGZSA-N
XLogP5.72
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.41
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84855155
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 3559245
1-(2,4-dichlorophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 54371850
2,5-dichloro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide
CID 2988024
(E)-3-(4-chloro-2,3-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 134884858
1-(4-hydroxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 3317732
1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 54454091
N-[5-[(2,5-dichlorophenyl)sulfonylamino]-2-methoxyphenyl]acetamide
CID 31814804
4-[(2,5-dichlorophenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 55349910
1-(4-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84848600
4-[(2,5-dichlorophenyl)sulfonylamino]benzoic acid
CID 776763
(Z)-N-(3-chloro-4-iodophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 22301745

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]benzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]benzenesulfonamide (CID 122188435) is 2,5-dichloro-N-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]benzenesulfonamide is COc1ccc(/C=C/C(=O)c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)c(OC)c1OC.
What is the InChIKey of 2,5-dichloro-N-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]benzenesulfonamide?
The InChIKey is CVJOIBIAYDRFPV-WUXMJOGZSA-N. The full InChI is InChI=1S/C24H21Cl2NO6S/c1-31-21-13-7-16(23(32-2)24(21)33-3)6-12-20(28)15-4-9-18(10-5-15)27-34(29,30)22-14-17(25)8-11-19(22)26/h4-14,27H,1-3H3/b12-6+.
What are the key properties of 2,5-dichloro-N-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]benzenesulfonamide?
2,5-dichloro-N-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]benzenesulfonamide has a molecular weight of 522.41 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 122188435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).