2-[[3-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)phenyl]sulfonylamino]benzenesulfonamide

C16H17N3O4S3 — CID 70991191

IUPAC2-[[3-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)phenyl]sulfonylamino]benzenesulfonamide
SMILESCC1=NC(c2cccc(S(=O)(=O)Nc3ccccc3S(N)(=O)=O)c2)CS1
InChIInChI=1S/C16H17N3O4S3/c1-11-18-15(10-24-11)12-5-4-6-13(9-12)26(22,23)19-14-7-2-3-8-16(14)25(17,20)21/h2-9,15,19H,10H2,1H3,(H2,17,20,21)
InChIKeyLJRXUTLGJURXFZ-UHFFFAOYSA-N
MW411.53 g/mol
LogP2.34
Rot. Bonds5

About 2-[[3-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)phenyl]sulfonylamino]benzenesulfonamide

2-[[3-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)phenyl]sulfonylamino]benzenesulfonamide (PubChem CID 70991191) has the molecular formula C16H17N3O4S3 and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-[[3-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)phenyl]sulfonylamino]benzenesulfonamide.

Molecular Properties

Compound Name2-[[3-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)phenyl]sulfonylamino]benzenesulfonamide
PubChem CID70991191
Molecular FormulaC16H17N3O4S3
Molecular Weight411.53 g/mol
Exact Mass411.04
IUPAC Name2-[[3-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)phenyl]sulfonylamino]benzenesulfonamide
SMILESCC1=NC(c2cccc(S(=O)(=O)Nc3ccccc3S(N)(=O)=O)c2)CS1
InChIInChI=1S/C16H17N3O4S3/c1-11-18-15(10-24-11)12-5-4-6-13(9-12)26(22,23)19-14-7-2-3-8-16(14)25(17,20)21/h2-9,15,19H,10H2,1H3,(H2,17,20,21)
InChIKeyLJRXUTLGJURXFZ-UHFFFAOYSA-N
XLogP2.34
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-methylphenyl)sulfonylamino]benzenesulfonamide
CID 57266876
3,4-difluoro-N-(2-sulfamoylphenyl)benzenesulfonamide
CID 75526090
2-[(4-tert-butylphenyl)sulfonylamino]benzenesulfonamide
CID 11508929
3,5-dichloro-N-(2-sulfamoylphenyl)benzenesulfonamide
CID 47060111
2-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 68782623
3-N-(2-ethylphenyl)benzene-1,3-disulfonamide
CID 30286365
N-(2-methylphenyl)-3-[3-[(2-methylphenyl)sulfamoyl]phenyl]sulfonylbenzenesulfonamide
CID 2833501
4-(benzenesulfonamido)-2-methylbenzenesulfonamide
CID 43246869
3-N-naphthalen-1-ylbenzene-1,3-disulfonamide
CID 30285558
3-chloro-N-(2-sulfamoylphenyl)thiophene-2-sulfonamide
CID 174608242
3-methyl-N-(2-phenylphenyl)benzenesulfonamide
CID 3384228
N-(2-iodophenyl)-3-methylbenzenesulfonamide
CID 47104358

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)phenyl]sulfonylamino]benzenesulfonamide?
The IUPAC name of 2-[[3-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)phenyl]sulfonylamino]benzenesulfonamide (CID 70991191) is 2-[[3-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)phenyl]sulfonylamino]benzenesulfonamide.
What is the SMILES notation for 2-[[3-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)phenyl]sulfonylamino]benzenesulfonamide?
The canonical SMILES for 2-[[3-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)phenyl]sulfonylamino]benzenesulfonamide is CC1=NC(c2cccc(S(=O)(=O)Nc3ccccc3S(N)(=O)=O)c2)CS1.
What is the InChIKey of 2-[[3-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)phenyl]sulfonylamino]benzenesulfonamide?
The InChIKey is LJRXUTLGJURXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S3/c1-11-18-15(10-24-11)12-5-4-6-13(9-12)26(22,23)19-14-7-2-3-8-16(14)25(17,20)21/h2-9,15,19H,10H2,1H3,(H2,17,20,21).
What are the key properties of 2-[[3-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)phenyl]sulfonylamino]benzenesulfonamide?
2-[[3-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)phenyl]sulfonylamino]benzenesulfonamide has a molecular weight of 411.53 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)phenyl]sulfonylamino]benzenesulfonamide is sourced from PubChem (CID 70991191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).