N,N-diethyl-4-[3-oxo-3-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]propyl]benzenesulfonamide

C23H31N3O4S2 — CID 31846372

IUPACN,N-diethyl-4-[3-oxo-3-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]propyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(CCC(=O)NNC(=O)c2cc3c(s2)CCCCC3)cc1
InChIInChI=1S/C23H31N3O4S2/c1-3-26(4-2)32(29,30)19-13-10-17(11-14-19)12-15-22(27)24-25-23(28)21-16-18-8-6-5-7-9-20(18)31-21/h10-11,13-14,16H,3-9,12,15H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyHYPWHKDBQWHAQS-UHFFFAOYSA-N
MW477.65 g/mol
LogP3.44
Rot. Bonds8

About N,N-diethyl-4-[3-oxo-3-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]propyl]benzenesulfonamide

N,N-diethyl-4-[3-oxo-3-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]propyl]benzenesulfonamide (PubChem CID 31846372) has the molecular formula C23H31N3O4S2 and a molecular weight of 477.65 g/mol. Its IUPAC name is N,N-diethyl-4-[3-oxo-3-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]propyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[3-oxo-3-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]propyl]benzenesulfonamide
PubChem CID31846372
Molecular FormulaC23H31N3O4S2
Molecular Weight477.65 g/mol
Exact Mass477.18
IUPAC NameN,N-diethyl-4-[3-oxo-3-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]propyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(CCC(=O)NNC(=O)c2cc3c(s2)CCCCC3)cc1
InChIInChI=1S/C23H31N3O4S2/c1-3-26(4-2)32(29,30)19-13-10-17(11-14-19)12-15-22(27)24-25-23(28)21-16-18-8-6-5-7-9-20(18)31-21/h10-11,13-14,16H,3-9,12,15H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyHYPWHKDBQWHAQS-UHFFFAOYSA-N
XLogP3.44
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 53.44
H-Bond Donors ≤ 52
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'-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 27684358
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
N'-(4-propylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 8500358
4-[3-[2-(4-chlorobenzoyl)hydrazinyl]-3-oxopropyl]-N,N-diethylbenzenesulfonamide
CID 35020823
N'-[2-(4-nitrophenyl)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9441691
N'-(4-oxo-4-phenylbutanoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 9301275
N'-(3-methylsulfonylbenzoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 25443653
N'-[3-(methoxymethyl)benzoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9426553
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783
N'-[2-(4-chlorophenyl)acetyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 27684454
N-[4-[butyl(methyl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7948713

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[3-oxo-3-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]propyl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[3-oxo-3-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]propyl]benzenesulfonamide (CID 31846372) is N,N-diethyl-4-[3-oxo-3-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]propyl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[3-oxo-3-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]propyl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[3-oxo-3-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]propyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(CCC(=O)NNC(=O)c2cc3c(s2)CCCCC3)cc1.
What is the InChIKey of N,N-diethyl-4-[3-oxo-3-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]propyl]benzenesulfonamide?
The InChIKey is HYPWHKDBQWHAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S2/c1-3-26(4-2)32(29,30)19-13-10-17(11-14-19)12-15-22(27)24-25-23(28)21-16-18-8-6-5-7-9-20(18)31-21/h10-11,13-14,16H,3-9,12,15H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of N,N-diethyl-4-[3-oxo-3-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]propyl]benzenesulfonamide?
N,N-diethyl-4-[3-oxo-3-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]propyl]benzenesulfonamide has a molecular weight of 477.65 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[3-oxo-3-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]propyl]benzenesulfonamide is sourced from PubChem (CID 31846372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).