2-[(4-bromophenyl)sulfonylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide

C17H19BrN2O3S2 — CID 1219705

IUPAC2-[(4-bromophenyl)sulfonylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NS(=O)(=O)c2ccc(Br)cc2)sc2c1CCCCCC2
InChIInChI=1S/C17H19BrN2O3S2/c18-11-7-9-12(10-8-11)25(22,23)20-17-15(16(19)21)13-5-3-1-2-4-6-14(13)24-17/h7-10,20H,1-6H2,(H2,19,21)
InChIKeyQQLQWWLGERPELC-UHFFFAOYSA-N
MW443.39 g/mol
LogP4.07
Rot. Bonds4

About 2-[(4-bromophenyl)sulfonylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide

2-[(4-bromophenyl)sulfonylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide (PubChem CID 1219705) has the molecular formula C17H19BrN2O3S2 and a molecular weight of 443.39 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
PubChem CID1219705
Molecular FormulaC17H19BrN2O3S2
Molecular Weight443.39 g/mol
Exact Mass442.00
IUPAC Name2-[(4-bromophenyl)sulfonylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NS(=O)(=O)c2ccc(Br)cc2)sc2c1CCCCCC2
InChIInChI=1S/C17H19BrN2O3S2/c18-11-7-9-12(10-8-11)25(22,23)20-17-15(16(19)21)13-5-3-1-2-4-6-14(13)24-17/h7-10,20H,1-6H2,(H2,19,21)
InChIKeyQQLQWWLGERPELC-UHFFFAOYSA-N
XLogP4.07
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 54.07
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-[(3,4-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2106313
2-[(4-bromophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 69453067
2-(methanesulfonamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 35274190
2-[[2-(4-bromophenyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 35524883
2-[(3-nitrophenyl)sulfonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 19203747
2-[(4-methylphenyl)sulfonylcarbonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 23827579
2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 1290964
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2109514
2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6279358
2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 18575794
6-methyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19171989

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[(4-bromophenyl)sulfonylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide (CID 1219705) is 2-[(4-bromophenyl)sulfonylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[(4-bromophenyl)sulfonylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide is NC(=O)c1c(NS(=O)(=O)c2ccc(Br)cc2)sc2c1CCCCCC2.
What is the InChIKey of 2-[(4-bromophenyl)sulfonylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The InChIKey is QQLQWWLGERPELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O3S2/c18-11-7-9-12(10-8-11)25(22,23)20-17-15(16(19)21)13-5-3-1-2-4-6-14(13)24-17/h7-10,20H,1-6H2,(H2,19,21).
What are the key properties of 2-[(4-bromophenyl)sulfonylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
2-[(4-bromophenyl)sulfonylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide has a molecular weight of 443.39 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide is sourced from PubChem (CID 1219705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).