2-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C17H17Cl2N3O4S2 — CID 3581076

IUPAC2-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCNC(=O)c1c(NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2Cl)sc2c1CCCC2
InChIInChI=1S/C17H17Cl2N3O4S2/c1-21-16(24)14-8-4-2-3-5-12(8)27-17(14)22-15(23)9-6-13(28(20,25)26)11(19)7-10(9)18/h6-7H,2-5H2,1H3,(H,21,24)(H,22,23)(H2,20,25,26)
InChIKeyXZRMQEBTFLPJNZ-UHFFFAOYSA-N
MW462.38 g/mol
LogP3.19
Rot. Bonds4

About 2-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3581076) has the molecular formula C17H17Cl2N3O4S2 and a molecular weight of 462.38 g/mol. Its IUPAC name is 2-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3581076
Molecular FormulaC17H17Cl2N3O4S2
Molecular Weight462.38 g/mol
Exact Mass461.00
IUPAC Name2-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCNC(=O)c1c(NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2Cl)sc2c1CCCC2
InChIInChI=1S/C17H17Cl2N3O4S2/c1-21-16(24)14-8-4-2-3-5-12(8)27-17(14)22-15(23)9-6-13(28(20,25)26)11(19)7-10(9)18/h6-7H,2-5H2,1H3,(H,21,24)(H,22,23)(H2,20,25,26)
InChIKeyXZRMQEBTFLPJNZ-UHFFFAOYSA-N
XLogP3.19
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

propan-2-yl 2-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4105161
2-[(3,5-dichlorobenzoyl)amino]-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7474983
2-[(2,4-dichloro-5-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 55386703
N-methyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 68909831
2-[(2-chlorobenzoyl)amino]-N-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1366994
N-methyl-2-[(2-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 745132
N-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16825443
methyl 2-[(2-chloro-5-methylsulfonylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 55697891
2-[(2-iodobenzoyl)amino]-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 18561003
N-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7203077
ethane;N-methyl-2-(naphthalene-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 45124723
propan-2-yl 2-[(2-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219242

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3581076) is 2-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CNC(=O)c1c(NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2Cl)sc2c1CCCC2.
What is the InChIKey of 2-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is XZRMQEBTFLPJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O4S2/c1-21-16(24)14-8-4-2-3-5-12(8)27-17(14)22-15(23)9-6-13(28(20,25)26)11(19)7-10(9)18/h6-7H,2-5H2,1H3,(H,21,24)(H,22,23)(H2,20,25,26).
What are the key properties of 2-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 462.38 g/mol, XLogP of 3.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3581076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).