3-[[4-(dimethylsulfamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid

C17H20N2O6S2 — CID 7516597

IUPAC3-[[4-(dimethylsulfamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)c1C
InChIInChI=1S/C17H20N2O6S2/c1-11-9-13(17(20)21)10-16(12(11)2)26(22,23)18-14-5-7-15(8-6-14)27(24,25)19(3)4/h5-10,18H,1-4H3,(H,20,21)
InChIKeyGMIXLDZEMOLPFT-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.05
Rot. Bonds6

About 3-[[4-(dimethylsulfamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid

3-[[4-(dimethylsulfamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid (PubChem CID 7516597) has the molecular formula C17H20N2O6S2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-[[4-(dimethylsulfamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid.

Molecular Properties

Compound Name3-[[4-(dimethylsulfamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid
PubChem CID7516597
Molecular FormulaC17H20N2O6S2
Molecular Weight412.49 g/mol
Exact Mass412.08
IUPAC Name3-[[4-(dimethylsulfamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)c1C
InChIInChI=1S/C17H20N2O6S2/c1-11-9-13(17(20)21)10-16(12(11)2)26(22,23)18-14-5-7-15(8-6-14)27(24,25)19(3)4/h5-10,18H,1-4H3,(H,20,21)
InChIKeyGMIXLDZEMOLPFT-UHFFFAOYSA-N
XLogP2.05
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dimethyl-5-[(4-sulfamoylphenyl)sulfamoyl]benzoic acid
CID 7516340
3-[[4-(diethylcarbamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid
CID 7516649
3-[(3,5-dimethoxyphenyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 7516474
3,4-dimethyl-5-[(3-nitrophenyl)sulfamoyl]benzoic acid
CID 886334
3,4-dimethyl-5-[[3-(phenylcarbamoylamino)phenyl]sulfamoyl]benzoic acid
CID 24622089
3-[[4-(diethylamino)phenyl]sulfamoyl]-4,5-dimethylbenzoate
CID 9234909
3-[[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]sulfamoyl]-4-methoxybenzoic acid
CID 24502300
3-[(2-fluorophenyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 805440
3-bromo-4-methyl-5-(pyridin-4-ylsulfamoyl)benzoic acid
CID 81460556
4-(dimethylsulfamoyl)-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 24638138
3-[[3-(cyclopropylcarbamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid
CID 22109123
4-N,4-N-dimethyl-1-N-[4-methyl-3-(trifluoromethyl)phenyl]benzene-1,4-disulfonamide
CID 24580780

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylsulfamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid?
The IUPAC name of 3-[[4-(dimethylsulfamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid (CID 7516597) is 3-[[4-(dimethylsulfamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid.
What is the SMILES notation for 3-[[4-(dimethylsulfamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid?
The canonical SMILES for 3-[[4-(dimethylsulfamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)c1C.
What is the InChIKey of 3-[[4-(dimethylsulfamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid?
The InChIKey is GMIXLDZEMOLPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6S2/c1-11-9-13(17(20)21)10-16(12(11)2)26(22,23)18-14-5-7-15(8-6-14)27(24,25)19(3)4/h5-10,18H,1-4H3,(H,20,21).
What are the key properties of 3-[[4-(dimethylsulfamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid?
3-[[4-(dimethylsulfamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid has a molecular weight of 412.49 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dimethylsulfamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid is sourced from PubChem (CID 7516597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).