2-[(3,4-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C17H20N2O3S2 — CID 2106313

IUPAC2-[(3,4-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1C
InChIInChI=1S/C17H20N2O3S2/c1-10-7-8-12(9-11(10)2)24(21,22)19-17-15(16(18)20)13-5-3-4-6-14(13)23-17/h7-9,19H,3-6H2,1-2H3,(H2,18,20)
InChIKeyFRZGWCXZZCVODI-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.14
Rot. Bonds4

About 2-[(3,4-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(3,4-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2106313) has the molecular formula C17H20N2O3S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2106313
Molecular FormulaC17H20N2O3S2
Molecular Weight364.49 g/mol
Exact Mass364.09
IUPAC Name2-[(3,4-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1C
InChIInChI=1S/C17H20N2O3S2/c1-10-7-8-12(9-11(10)2)24(21,22)19-17-15(16(18)20)13-5-3-4-6-14(13)23-17/h7-9,19H,3-6H2,1-2H3,(H2,18,20)
InChIKeyFRZGWCXZZCVODI-UHFFFAOYSA-N
XLogP3.14
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_F(1)', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 1220084
2-[(4-bromophenyl)sulfonylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 1219705
2-[(3-nitrophenyl)sulfonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 19203747
2-(methanesulfonamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 35274190
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2109514
2-[(4-methylphenyl)sulfonylcarbonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 23827579
methyl 2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2239666
6-methyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19171989
ethyl 2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 66486008
2-[(3-methoxyphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 56961398
2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673603
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 16502384

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(3,4-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2106313) is 2-[(3,4-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(3,4-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccc(S(=O)(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1C.
What is the InChIKey of 2-[(3,4-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is FRZGWCXZZCVODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S2/c1-10-7-8-12(9-11(10)2)24(21,22)19-17-15(16(18)20)13-5-3-4-6-14(13)23-17/h7-9,19H,3-6H2,1-2H3,(H2,18,20).
What are the key properties of 2-[(3,4-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(3,4-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 364.49 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2106313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).