3-[[3-(diethylsulfamoyl)-4-methylphenyl]sulfamoyl]benzoic acid

C18H22N2O6S2 — CID 3917866

IUPAC3-[[3-(diethylsulfamoyl)-4-methylphenyl]sulfamoyl]benzoic acid
SMILESCCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2cccc(C(=O)O)c2)ccc1C
InChIInChI=1S/C18H22N2O6S2/c1-4-20(5-2)28(25,26)17-12-15(10-9-13(17)3)19-27(23,24)16-8-6-7-14(11-16)18(21)22/h6-12,19H,4-5H2,1-3H3,(H,21,22)
InChIKeyHIVJTTJQIGSJJH-UHFFFAOYSA-N
MW426.52 g/mol
LogP2.52
Rot. Bonds8

About 3-[[3-(diethylsulfamoyl)-4-methylphenyl]sulfamoyl]benzoic acid

3-[[3-(diethylsulfamoyl)-4-methylphenyl]sulfamoyl]benzoic acid (PubChem CID 3917866) has the molecular formula C18H22N2O6S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 3-[[3-(diethylsulfamoyl)-4-methylphenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-(diethylsulfamoyl)-4-methylphenyl]sulfamoyl]benzoic acid
PubChem CID3917866
Molecular FormulaC18H22N2O6S2
Molecular Weight426.52 g/mol
Exact Mass426.09
IUPAC Name3-[[3-(diethylsulfamoyl)-4-methylphenyl]sulfamoyl]benzoic acid
SMILESCCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2cccc(C(=O)O)c2)ccc1C
InChIInChI=1S/C18H22N2O6S2/c1-4-20(5-2)28(25,26)17-12-15(10-9-13(17)3)19-27(23,24)16-8-6-7-14(11-16)18(21)22/h6-12,19H,4-5H2,1-3H3,(H,21,22)
InChIKeyHIVJTTJQIGSJJH-UHFFFAOYSA-N
XLogP2.52
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(propan-2-ylsulfamoyl)benzamide
CID 30880575
N,N-diethyl-2-methyl-5-[[3-(trifluoromethoxy)phenyl]sulfonylamino]benzenesulfonamide
CID 31692130
3-[(4-methyl-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid
CID 3263059
4-[[3-(diethylsulfamoyl)-4-methylphenyl]carbamoyl]benzoic acid
CID 45337189
3-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 834756
3-(diethylsulfamoyl)benzoic acid;N-ethylethanamine
CID 161004191
5-[(4-ethoxyphenyl)sulfonylamino]-N,N-diethyl-2-methylbenzenesulfonamide
CID 35748604
N-(3,4-dimethylphenyl)-3-propanoylbenzenesulfonamide
CID 112838625
3-[(2-amino-2-oxoethyl)-ethylsulfamoyl]benzoic acid
CID 103101549
5-[(3-carboxyphenyl)sulfamoyl]-2-methylbenzoic acid
CID 45407611
3-[(5-bromo-2-methylphenyl)sulfamoyl]benzoic acid
CID 43715694
2-(3-acetylanilino)-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide
CID 9084580

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(diethylsulfamoyl)-4-methylphenyl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[3-(diethylsulfamoyl)-4-methylphenyl]sulfamoyl]benzoic acid (CID 3917866) is 3-[[3-(diethylsulfamoyl)-4-methylphenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[3-(diethylsulfamoyl)-4-methylphenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[3-(diethylsulfamoyl)-4-methylphenyl]sulfamoyl]benzoic acid is CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2cccc(C(=O)O)c2)ccc1C.
What is the InChIKey of 3-[[3-(diethylsulfamoyl)-4-methylphenyl]sulfamoyl]benzoic acid?
The InChIKey is HIVJTTJQIGSJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6S2/c1-4-20(5-2)28(25,26)17-12-15(10-9-13(17)3)19-27(23,24)16-8-6-7-14(11-16)18(21)22/h6-12,19H,4-5H2,1-3H3,(H,21,22).
What are the key properties of 3-[[3-(diethylsulfamoyl)-4-methylphenyl]sulfamoyl]benzoic acid?
3-[[3-(diethylsulfamoyl)-4-methylphenyl]sulfamoyl]benzoic acid has a molecular weight of 426.52 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(diethylsulfamoyl)-4-methylphenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 3917866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).