N-[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methyl-1-benzothiophene-3-sulfonamide

C19H19N3O4S3 — CID 75425222

IUPACN-[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methyl-1-benzothiophene-3-sulfonamide
SMILESCc1sc2ccccc2c1S(=O)(=O)Nc1ccc(S(=O)(=O)NC2=NCCC2)cc1
InChIInChI=1S/C19H19N3O4S3/c1-13-19(16-5-2-3-6-17(16)27-13)29(25,26)21-14-8-10-15(11-9-14)28(23,24)22-18-7-4-12-20-18/h2-3,5-6,8-11,21H,4,7,12H2,1H3,(H,20,22)
InChIKeyDFFMSBINWIYNAB-UHFFFAOYSA-N
MW449.58 g/mol
LogP3.48
Rot. Bonds5

About N-[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methyl-1-benzothiophene-3-sulfonamide

N-[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methyl-1-benzothiophene-3-sulfonamide (PubChem CID 75425222) has the molecular formula C19H19N3O4S3 and a molecular weight of 449.58 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methyl-1-benzothiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methyl-1-benzothiophene-3-sulfonamide
PubChem CID75425222
Molecular FormulaC19H19N3O4S3
Molecular Weight449.58 g/mol
Exact Mass449.05
IUPAC NameN-[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methyl-1-benzothiophene-3-sulfonamide
SMILESCc1sc2ccccc2c1S(=O)(=O)Nc1ccc(S(=O)(=O)NC2=NCCC2)cc1
InChIInChI=1S/C19H19N3O4S3/c1-13-19(16-5-2-3-6-17(16)27-13)29(25,26)21-14-8-10-15(11-9-14)28(23,24)22-18-7-4-12-20-18/h2-3,5-6,8-11,21H,4,7,12H2,1H3,(H,20,22)
InChIKeyDFFMSBINWIYNAB-UHFFFAOYSA-N
XLogP3.48
TPSA104.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]sulfamoyl]benzenesulfonyl fluoride
CID 166405966
4-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)benzenesulfonamide
CID 132523995
2-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-3-sulfonamide
CID 71858382
4-methyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
CID 3899892
N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 2324236
N-(3,4-dihydro-2H-pyrrol-5-yl)-4-methoxybenzenesulfonamide
CID 125493248
2-methyl-N-(4-methyl-1,2,5-oxadiazol-3-yl)-1-benzothiophene-3-sulfonamide
CID 75478741
3-chloro-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-benzothiophene-2-carboxamide
CID 55428790
N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
CID 9343822
N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1H-indazole-3-carboxamide
CID 9343888
N-[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-(4-phenylphenyl)quinoline-4-carboxamide
CID 2375419
2-(2-methylphenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 2711258

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methyl-1-benzothiophene-3-sulfonamide?
The IUPAC name of N-[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methyl-1-benzothiophene-3-sulfonamide (CID 75425222) is N-[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methyl-1-benzothiophene-3-sulfonamide.
What is the SMILES notation for N-[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methyl-1-benzothiophene-3-sulfonamide?
The canonical SMILES for N-[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methyl-1-benzothiophene-3-sulfonamide is Cc1sc2ccccc2c1S(=O)(=O)Nc1ccc(S(=O)(=O)NC2=NCCC2)cc1.
What is the InChIKey of N-[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methyl-1-benzothiophene-3-sulfonamide?
The InChIKey is DFFMSBINWIYNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S3/c1-13-19(16-5-2-3-6-17(16)27-13)29(25,26)21-14-8-10-15(11-9-14)28(23,24)22-18-7-4-12-20-18/h2-3,5-6,8-11,21H,4,7,12H2,1H3,(H,20,22).
What are the key properties of N-[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methyl-1-benzothiophene-3-sulfonamide?
N-[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methyl-1-benzothiophene-3-sulfonamide has a molecular weight of 449.58 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methyl-1-benzothiophene-3-sulfonamide is sourced from PubChem (CID 75425222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).