3-[(5-bromo-2-methoxyphenyl)sulfamoyl]-4-chloro-N-[(4-sulfamoylphenyl)methyl]benzamide

C21H19BrClN3O6S2 — CID 4845355

IUPAC3-[(5-bromo-2-methoxyphenyl)sulfamoyl]-4-chloro-N-[(4-sulfamoylphenyl)methyl]benzamide
SMILESCOc1ccc(Br)cc1NS(=O)(=O)c1cc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)ccc1Cl
InChIInChI=1S/C21H19BrClN3O6S2/c1-32-19-9-5-15(22)11-18(19)26-34(30,31)20-10-14(4-8-17(20)23)21(27)25-12-13-2-6-16(7-3-13)33(24,28)29/h2-11,26H,12H2,1H3,(H,25,27)(H2,24,28,29)
InChIKeySFVKHOAPHKYDSS-UHFFFAOYSA-N
MW588.89 g/mol
LogP3.49
Rot. Bonds8

About 3-[(5-bromo-2-methoxyphenyl)sulfamoyl]-4-chloro-N-[(4-sulfamoylphenyl)methyl]benzamide

3-[(5-bromo-2-methoxyphenyl)sulfamoyl]-4-chloro-N-[(4-sulfamoylphenyl)methyl]benzamide (PubChem CID 4845355) has the molecular formula C21H19BrClN3O6S2 and a molecular weight of 588.89 g/mol. Its IUPAC name is 3-[(5-bromo-2-methoxyphenyl)sulfamoyl]-4-chloro-N-[(4-sulfamoylphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-[(5-bromo-2-methoxyphenyl)sulfamoyl]-4-chloro-N-[(4-sulfamoylphenyl)methyl]benzamide
PubChem CID4845355
Molecular FormulaC21H19BrClN3O6S2
Molecular Weight588.89 g/mol
Exact Mass586.96
IUPAC Name3-[(5-bromo-2-methoxyphenyl)sulfamoyl]-4-chloro-N-[(4-sulfamoylphenyl)methyl]benzamide
SMILESCOc1ccc(Br)cc1NS(=O)(=O)c1cc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)ccc1Cl
InChIInChI=1S/C21H19BrClN3O6S2/c1-32-19-9-5-15(22)11-18(19)26-34(30,31)20-10-14(4-8-17(20)23)21(27)25-12-13-2-6-16(7-3-13)33(24,28)29/h2-11,26H,12H2,1H3,(H,25,27)(H2,24,28,29)
InChIKeySFVKHOAPHKYDSS-UHFFFAOYSA-N
XLogP3.49
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.89
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-3-sulfamoyl-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 2566555
4-chloro-3-[(2-methoxy-5-sulfamoylphenyl)sulfamoyl]benzoic acid
CID 100820520
3-fluoro-4-methoxy-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 110761105
4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 92671439
3-bromo-4-propan-2-yloxy-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 54783651
3,5-dimethoxy-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 1011870
4-[(2,5-dichlorophenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 55349910
4-chloro-N-(furan-2-ylmethyl)-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 46422535
3-bromo-4-(3-methylbutoxy)-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 54783616
4-methoxy-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 3581074
N-(5-bromo-2-methoxyphenyl)-3,4-dichlorobenzenesulfonamide
CID 63530508
4-chloro-3-[(2-methoxyphenyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 37064210

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methoxyphenyl)sulfamoyl]-4-chloro-N-[(4-sulfamoylphenyl)methyl]benzamide?
The IUPAC name of 3-[(5-bromo-2-methoxyphenyl)sulfamoyl]-4-chloro-N-[(4-sulfamoylphenyl)methyl]benzamide (CID 4845355) is 3-[(5-bromo-2-methoxyphenyl)sulfamoyl]-4-chloro-N-[(4-sulfamoylphenyl)methyl]benzamide.
What is the SMILES notation for 3-[(5-bromo-2-methoxyphenyl)sulfamoyl]-4-chloro-N-[(4-sulfamoylphenyl)methyl]benzamide?
The canonical SMILES for 3-[(5-bromo-2-methoxyphenyl)sulfamoyl]-4-chloro-N-[(4-sulfamoylphenyl)methyl]benzamide is COc1ccc(Br)cc1NS(=O)(=O)c1cc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)ccc1Cl.
What is the InChIKey of 3-[(5-bromo-2-methoxyphenyl)sulfamoyl]-4-chloro-N-[(4-sulfamoylphenyl)methyl]benzamide?
The InChIKey is SFVKHOAPHKYDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClN3O6S2/c1-32-19-9-5-15(22)11-18(19)26-34(30,31)20-10-14(4-8-17(20)23)21(27)25-12-13-2-6-16(7-3-13)33(24,28)29/h2-11,26H,12H2,1H3,(H,25,27)(H2,24,28,29).
What are the key properties of 3-[(5-bromo-2-methoxyphenyl)sulfamoyl]-4-chloro-N-[(4-sulfamoylphenyl)methyl]benzamide?
3-[(5-bromo-2-methoxyphenyl)sulfamoyl]-4-chloro-N-[(4-sulfamoylphenyl)methyl]benzamide has a molecular weight of 588.89 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methoxyphenyl)sulfamoyl]-4-chloro-N-[(4-sulfamoylphenyl)methyl]benzamide is sourced from PubChem (CID 4845355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).