N-cyclopropyl-4-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamoyl]benzenesulfonamide

C20H23N3O4S2 — CID 31846647

IUPACN-cyclopropyl-4-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamoyl]benzenesulfonamide
SMILESO=C(NNC(=O)c1cc2c(s1)CCCCC2)c1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C20H23N3O4S2/c24-19(13-6-10-16(11-7-13)29(26,27)23-15-8-9-15)21-22-20(25)18-12-14-4-2-1-3-5-17(14)28-18/h6-7,10-12,15,23H,1-5,8-9H2,(H,21,24)(H,22,25)
InChIKeyKNKUIOPKZIFINY-UHFFFAOYSA-N
MW433.56 g/mol
LogP2.53
Rot. Bonds5

About N-cyclopropyl-4-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamoyl]benzenesulfonamide

N-cyclopropyl-4-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamoyl]benzenesulfonamide (PubChem CID 31846647) has the molecular formula C20H23N3O4S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is N-cyclopropyl-4-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamoyl]benzenesulfonamide
PubChem CID31846647
Molecular FormulaC20H23N3O4S2
Molecular Weight433.56 g/mol
Exact Mass433.11
IUPAC NameN-cyclopropyl-4-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamoyl]benzenesulfonamide
SMILESO=C(NNC(=O)c1cc2c(s1)CCCCC2)c1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C20H23N3O4S2/c24-19(13-6-10-16(11-7-13)29(26,27)23-15-8-9-15)21-22-20(25)18-12-14-4-2-1-3-5-17(14)28-18/h6-7,10-12,15,23H,1-5,8-9H2,(H,21,24)(H,22,25)
InChIKeyKNKUIOPKZIFINY-UHFFFAOYSA-N
XLogP2.53
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-cyclopropyl-4-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamoyl]benzenesulfonamide with MolForge

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Related Compounds

N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783
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]-4-fluorobenzenesulfonamide
CID 27684840
N-(4-acetylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 86977700
N'-(3-methylsulfonylbenzoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 25443653
1-oxido-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyridin-1-ium-3-carbohydrazide
CID 27164726
N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-6-(trifluoromethyl)pyridine-3-carbohydrazide
CID 35431349
N'-(4-propylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 8500358
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
3-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]-N-methylbenzenesulfonamide
CID 27684841
N'-(3-piperidin-1-ylsulfonylbenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 26778436
N-cycloheptyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7996122

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamoyl]benzenesulfonamide?
The IUPAC name of N-cyclopropyl-4-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamoyl]benzenesulfonamide (CID 31846647) is N-cyclopropyl-4-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamoyl]benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-4-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamoyl]benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-4-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamoyl]benzenesulfonamide is O=C(NNC(=O)c1cc2c(s1)CCCCC2)c1ccc(S(=O)(=O)NC2CC2)cc1.
What is the InChIKey of N-cyclopropyl-4-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamoyl]benzenesulfonamide?
The InChIKey is KNKUIOPKZIFINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S2/c24-19(13-6-10-16(11-7-13)29(26,27)23-15-8-9-15)21-22-20(25)18-12-14-4-2-1-3-5-17(14)28-18/h6-7,10-12,15,23H,1-5,8-9H2,(H,21,24)(H,22,25).
What are the key properties of N-cyclopropyl-4-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamoyl]benzenesulfonamide?
N-cyclopropyl-4-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamoyl]benzenesulfonamide has a molecular weight of 433.56 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamoyl]benzenesulfonamide is sourced from PubChem (CID 31846647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).