4-acetyl-N-methyl-N-[4-oxo-4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butyl]benzenesulfonamide

C23H29N3O5S2 — CID 24554075

IUPAC4-acetyl-N-methyl-N-[4-oxo-4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butyl]benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)NNC(=O)c2cc3c(s2)CCCCC3)cc1
InChIInChI=1S/C23H29N3O5S2/c1-16(27)17-10-12-19(13-11-17)33(30,31)26(2)14-6-9-22(28)24-25-23(29)21-15-18-7-4-3-5-8-20(18)32-21/h10-13,15H,3-9,14H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyQYJPXBUUPXNDPE-UHFFFAOYSA-N
MW491.64 g/mol
LogP3.08
Rot. Bonds8

About 4-acetyl-N-methyl-N-[4-oxo-4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butyl]benzenesulfonamide

4-acetyl-N-methyl-N-[4-oxo-4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butyl]benzenesulfonamide (PubChem CID 24554075) has the molecular formula C23H29N3O5S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 4-acetyl-N-methyl-N-[4-oxo-4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butyl]benzenesulfonamide.

Molecular Properties

Compound Name4-acetyl-N-methyl-N-[4-oxo-4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butyl]benzenesulfonamide
PubChem CID24554075
Molecular FormulaC23H29N3O5S2
Molecular Weight491.64 g/mol
Exact Mass491.15
IUPAC Name4-acetyl-N-methyl-N-[4-oxo-4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butyl]benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)NNC(=O)c2cc3c(s2)CCCCC3)cc1
InChIInChI=1S/C23H29N3O5S2/c1-16(27)17-10-12-19(13-11-17)33(30,31)26(2)14-6-9-22(28)24-25-23(29)21-15-18-7-4-3-5-8-20(18)32-21/h10-13,15H,3-9,14H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyQYJPXBUUPXNDPE-UHFFFAOYSA-N
XLogP3.08
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-acetyl-N-methyl-N-[4-oxo-4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[butyl(methyl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7948713
N,N-diethyl-4-[3-oxo-3-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]propyl]benzenesulfonamide
CID 31846372
N'-pentanoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31845764
N-(4-acetylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 86977700
N'-(4-oxo-4-phenylbutanoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 9301275
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
4-[(4-acetylphenyl)sulfonyl-methylamino]-N-(2-amino-2-methylpropyl)butanamide
CID 119629209
N'-(5-acetylthiophene-2-carbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9089399
2-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]acetic acid
CID 119349970
N-[4-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]thiophene-3-carboxamide
CID 24643161
N'-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 27684358
N'-(4-fluorobenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 7946141

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-methyl-N-[4-oxo-4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butyl]benzenesulfonamide?
The IUPAC name of 4-acetyl-N-methyl-N-[4-oxo-4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butyl]benzenesulfonamide (CID 24554075) is 4-acetyl-N-methyl-N-[4-oxo-4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butyl]benzenesulfonamide.
What is the SMILES notation for 4-acetyl-N-methyl-N-[4-oxo-4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butyl]benzenesulfonamide?
The canonical SMILES for 4-acetyl-N-methyl-N-[4-oxo-4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butyl]benzenesulfonamide is CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)NNC(=O)c2cc3c(s2)CCCCC3)cc1.
What is the InChIKey of 4-acetyl-N-methyl-N-[4-oxo-4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butyl]benzenesulfonamide?
The InChIKey is QYJPXBUUPXNDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S2/c1-16(27)17-10-12-19(13-11-17)33(30,31)26(2)14-6-9-22(28)24-25-23(29)21-15-18-7-4-3-5-8-20(18)32-21/h10-13,15H,3-9,14H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of 4-acetyl-N-methyl-N-[4-oxo-4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butyl]benzenesulfonamide?
4-acetyl-N-methyl-N-[4-oxo-4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butyl]benzenesulfonamide has a molecular weight of 491.64 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-methyl-N-[4-oxo-4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butyl]benzenesulfonamide is sourced from PubChem (CID 24554075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).