3-[[(E)-but-2-enoyl]sulfamoyl]-4-chloro-N-(3,4,5-trimethoxyphenyl)benzamide

C20H21ClN2O7S — CID 164616717

IUPAC3-[[(E)-but-2-enoyl]sulfamoyl]-4-chloro-N-(3,4,5-trimethoxyphenyl)benzamide
SMILESC/C=C/C(=O)NS(=O)(=O)c1cc(C(=O)Nc2cc(OC)c(OC)c(OC)c2)ccc1Cl
InChIInChI=1S/C20H21ClN2O7S/c1-5-6-18(24)23-31(26,27)17-9-12(7-8-14(17)21)20(25)22-13-10-15(28-2)19(30-4)16(11-13)29-3/h5-11H,1-4H3,(H,22,25)(H,23,24)/b6-5+
InChIKeyBTGPHYIAALSSGZ-AATRIKPKSA-N
MW468.92 g/mol
LogP3.00
Rot. Bonds8

About 3-[[(E)-but-2-enoyl]sulfamoyl]-4-chloro-N-(3,4,5-trimethoxyphenyl)benzamide

3-[[(E)-but-2-enoyl]sulfamoyl]-4-chloro-N-(3,4,5-trimethoxyphenyl)benzamide (PubChem CID 164616717) has the molecular formula C20H21ClN2O7S and a molecular weight of 468.92 g/mol. Its IUPAC name is 3-[[(E)-but-2-enoyl]sulfamoyl]-4-chloro-N-(3,4,5-trimethoxyphenyl)benzamide.

Molecular Properties

Compound Name3-[[(E)-but-2-enoyl]sulfamoyl]-4-chloro-N-(3,4,5-trimethoxyphenyl)benzamide
PubChem CID164616717
Molecular FormulaC20H21ClN2O7S
Molecular Weight468.92 g/mol
Exact Mass468.08
IUPAC Name3-[[(E)-but-2-enoyl]sulfamoyl]-4-chloro-N-(3,4,5-trimethoxyphenyl)benzamide
SMILESC/C=C/C(=O)NS(=O)(=O)c1cc(C(=O)Nc2cc(OC)c(OC)c(OC)c2)ccc1Cl
InChIInChI=1S/C20H21ClN2O7S/c1-5-6-18(24)23-31(26,27)17-9-12(7-8-14(17)21)20(25)22-13-10-15(28-2)19(30-4)16(11-13)29-3/h5-11H,1-4H3,(H,22,25)(H,23,24)/b6-5+
InChIKeyBTGPHYIAALSSGZ-AATRIKPKSA-N
XLogP3.00
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[(2-methoxybenzoyl)sulfamoyl]-N-(3,4,5-trimethoxyphenyl)benzamide
CID 164616680
4-chloro-3-(dimethylsulfamoyl)-N-(3,4,5-trimethoxyphenyl)benzamide
CID 26102014
4-chloro-N-(3,4-dimethoxyphenyl)-3-sulfamoylbenzamide
CID 26695102
4-chloro-N-(3,5-dimethoxyphenyl)-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 24537222
3,5-dichloro-N-(3,4,5-trimethoxyphenyl)benzamide
CID 26102136
4-methoxy-N-(3,4,5-trimethoxyphenyl)benzamide
CID 4198373
4-chloro-N-(2-methoxyphenyl)-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 46525468
N-(3,4,5-trimethoxyphenyl)naphthalene-2-carboxamide
CID 7741667
2,5-dichloro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide
CID 2988024
4-(dimethylsulfamoyl)-N-(3,4,5-trimethoxyphenyl)benzamide
CID 1272637
4-chloro-N-(3,4-dimethylphenyl)-3-[(3,4-dimethylphenyl)sulfamoyl]benzamide
CID 3525089
N-(3,4-dichlorophenyl)-4-methoxy-3-sulfamoylbenzamide
CID 36859467

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-but-2-enoyl]sulfamoyl]-4-chloro-N-(3,4,5-trimethoxyphenyl)benzamide?
The IUPAC name of 3-[[(E)-but-2-enoyl]sulfamoyl]-4-chloro-N-(3,4,5-trimethoxyphenyl)benzamide (CID 164616717) is 3-[[(E)-but-2-enoyl]sulfamoyl]-4-chloro-N-(3,4,5-trimethoxyphenyl)benzamide.
What is the SMILES notation for 3-[[(E)-but-2-enoyl]sulfamoyl]-4-chloro-N-(3,4,5-trimethoxyphenyl)benzamide?
The canonical SMILES for 3-[[(E)-but-2-enoyl]sulfamoyl]-4-chloro-N-(3,4,5-trimethoxyphenyl)benzamide is C/C=C/C(=O)NS(=O)(=O)c1cc(C(=O)Nc2cc(OC)c(OC)c(OC)c2)ccc1Cl.
What is the InChIKey of 3-[[(E)-but-2-enoyl]sulfamoyl]-4-chloro-N-(3,4,5-trimethoxyphenyl)benzamide?
The InChIKey is BTGPHYIAALSSGZ-AATRIKPKSA-N. The full InChI is InChI=1S/C20H21ClN2O7S/c1-5-6-18(24)23-31(26,27)17-9-12(7-8-14(17)21)20(25)22-13-10-15(28-2)19(30-4)16(11-13)29-3/h5-11H,1-4H3,(H,22,25)(H,23,24)/b6-5+.
What are the key properties of 3-[[(E)-but-2-enoyl]sulfamoyl]-4-chloro-N-(3,4,5-trimethoxyphenyl)benzamide?
3-[[(E)-but-2-enoyl]sulfamoyl]-4-chloro-N-(3,4,5-trimethoxyphenyl)benzamide has a molecular weight of 468.92 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-but-2-enoyl]sulfamoyl]-4-chloro-N-(3,4,5-trimethoxyphenyl)benzamide is sourced from PubChem (CID 164616717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).