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

C19H22FN3O4S2 — CID 110502540

IUPAC2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCC(NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C19H22FN3O4S2/c1-2-14(23-29(26,27)12-9-7-11(20)8-10-12)18(25)22-19-16(17(21)24)13-5-3-4-6-15(13)28-19/h7-10,14,23H,2-6H2,1H3,(H2,21,24)(H,22,25)
InChIKeyDJCYXHXEVFHRAL-UHFFFAOYSA-N
MW439.53 g/mol
LogP2.56
Rot. Bonds7

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

2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 110502540) has the molecular formula C19H22FN3O4S2 and a molecular weight of 439.53 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID110502540
Molecular FormulaC19H22FN3O4S2
Molecular Weight439.53 g/mol
Exact Mass439.10
IUPAC Name2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCC(NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C19H22FN3O4S2/c1-2-14(23-29(26,27)12-9-7-11(20)8-10-12)18(25)22-19-16(17(21)24)13-5-3-4-6-15(13)28-19/h7-10,14,23H,2-6H2,1H3,(H2,21,24)(H,22,25)
InChIKeyDJCYXHXEVFHRAL-UHFFFAOYSA-N
XLogP2.56
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18575759
2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 41274454
2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 1220084
2-[[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9431517
2-[(4-methylphenyl)sulfonylcarbonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 23827579
2-[[4-(dipropylsulfamoyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1355176
4-O-ethyl 2-O-propan-2-yl 5-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 110502584
2-[[(2R)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1219318
2-[(2,5-difluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4766689
2-[(4-bromophenyl)sulfonylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 1219705
ethyl 2-[[(2R)-2-(4-fluorophenoxy)butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92647299
2-[[2-[acetyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1460320

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 110502540) is 2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCC(NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1sc2c(c1C(N)=O)CCCC2.
What is the InChIKey of 2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is DJCYXHXEVFHRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O4S2/c1-2-14(23-29(26,27)12-9-7-11(20)8-10-12)18(25)22-19-16(17(21)24)13-5-3-4-6-15(13)28-19/h7-10,14,23H,2-6H2,1H3,(H2,21,24)(H,22,25).
What are the key properties of 2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 439.53 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 110502540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).