N-[4-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]-4-fluorobenzenesulfonamide

C21H18FN3O4S2 — CID 27684840

IUPACN-[4-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]-4-fluorobenzenesulfonamide
SMILESO=C(NNC(=O)c1cc2c(s1)CCC2)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H18FN3O4S2/c22-15-6-10-17(11-7-15)31(28,29)25-16-8-4-13(5-9-16)20(26)23-24-21(27)19-12-14-2-1-3-18(14)30-19/h4-12,25H,1-3H2,(H,23,26)(H,24,27)
InChIKeyDKBACUMZRNMWCZ-UHFFFAOYSA-N
MW459.52 g/mol
LogP3.25
Rot. Bonds5

About N-[4-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]-4-fluorobenzenesulfonamide

N-[4-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]-4-fluorobenzenesulfonamide (PubChem CID 27684840) has the molecular formula C21H18FN3O4S2 and a molecular weight of 459.52 g/mol. Its IUPAC name is N-[4-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]-4-fluorobenzenesulfonamide
PubChem CID27684840
Molecular FormulaC21H18FN3O4S2
Molecular Weight459.52 g/mol
Exact Mass459.07
IUPAC NameN-[4-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]-4-fluorobenzenesulfonamide
SMILESO=C(NNC(=O)c1cc2c(s1)CCC2)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H18FN3O4S2/c22-15-6-10-17(11-7-15)31(28,29)25-16-8-4-13(5-9-16)20(26)23-24-21(27)19-12-14-2-1-3-18(14)30-19/h4-12,25H,1-3H2,(H,23,26)(H,24,27)
InChIKeyDKBACUMZRNMWCZ-UHFFFAOYSA-N
XLogP3.25
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(4-fluorobenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 7946141
N-[4-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]thiophene-2-sulfonamide
CID 26872757
N-cyclopropyl-4-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamoyl]benzenesulfonamide
CID 31846647
3-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 24634813
4-fluoro-N-[2-oxo-2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]ethyl]benzamide
CID 55349373
3-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]-N-methylbenzenesulfonamide
CID 27684841
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783
N'-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbohydrazide
CID 46529172
N-(4-acetylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 86977700
N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55346325
4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide
CID 24554073
[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 37437952

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[4-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]-4-fluorobenzenesulfonamide (CID 27684840) is N-[4-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]-4-fluorobenzenesulfonamide is O=C(NNC(=O)c1cc2c(s1)CCC2)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[4-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]-4-fluorobenzenesulfonamide?
The InChIKey is DKBACUMZRNMWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4S2/c22-15-6-10-17(11-7-15)31(28,29)25-16-8-4-13(5-9-16)20(26)23-24-21(27)19-12-14-2-1-3-18(14)30-19/h4-12,25H,1-3H2,(H,23,26)(H,24,27).
What are the key properties of N-[4-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]-4-fluorobenzenesulfonamide?
N-[4-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]-4-fluorobenzenesulfonamide has a molecular weight of 459.52 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 27684840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).