5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzenesulfonamide

C17H16ClNO5S — CID 171919657

IUPAC5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzenesulfonamide
SMILESCOc1cc(OC)c(S(N)(=O)=O)cc1C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO5S/c1-23-15-10-16(24-2)17(25(19,21)22)9-13(15)14(20)8-5-11-3-6-12(18)7-4-11/h3-10H,1-2H3,(H2,19,21,22)/b8-5+
InChIKeyIRLYXMKSSDRMJB-VMPITWQZSA-N
MW381.84 g/mol
LogP2.90
Rot. Bonds6

About 5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzenesulfonamide

5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzenesulfonamide (PubChem CID 171919657) has the molecular formula C17H16ClNO5S and a molecular weight of 381.84 g/mol. Its IUPAC name is 5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound Name5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzenesulfonamide
PubChem CID171919657
Molecular FormulaC17H16ClNO5S
Molecular Weight381.84 g/mol
Exact Mass381.04
IUPAC Name5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzenesulfonamide
SMILESCOc1cc(OC)c(S(N)(=O)=O)cc1C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO5S/c1-23-15-10-16(24-2)17(25(19,21)22)9-13(15)14(20)8-5-11-3-6-12(18)7-4-11/h3-10H,1-2H3,(H2,19,21,22)/b8-5+
InChIKeyIRLYXMKSSDRMJB-VMPITWQZSA-N
XLogP2.90
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 52.90
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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Related Compounds

5-[3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzoic acid
CID 54361582
3-(4-chlorophenyl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one
CID 4230109
1-(2,5-dimethoxy-4-methylsulfonylphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 66871241
3-(4-chlorophenyl)-1-(2,4-dihydroxy-6-methoxyphenyl)prop-2-en-1-one
CID 67218270
3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
CID 3938424
(E)-1-(4-chloro-2-hydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 122187514
(Z)-3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
CID 98822160
1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 78574899
1-(4,5-difluoro-2-methoxyphenyl)-3-phenylprop-2-en-1-one
CID 162367051
(Z)-1-(5-chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 92532750
(E)-1-(2,4-dimethoxyphenyl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-en-1-one
CID 6446756
N-(4-methoxy-3-sulfamoylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 78611118

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzenesulfonamide?
The IUPAC name of 5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzenesulfonamide (CID 171919657) is 5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for 5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzenesulfonamide?
The canonical SMILES for 5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzenesulfonamide is COc1cc(OC)c(S(N)(=O)=O)cc1C(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of 5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzenesulfonamide?
The InChIKey is IRLYXMKSSDRMJB-VMPITWQZSA-N. The full InChI is InChI=1S/C17H16ClNO5S/c1-23-15-10-16(24-2)17(25(19,21)22)9-13(15)14(20)8-5-11-3-6-12(18)7-4-11/h3-10H,1-2H3,(H2,19,21,22)/b8-5+.
What are the key properties of 5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzenesulfonamide?
5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzenesulfonamide has a molecular weight of 381.84 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 171919657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).