N'-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide

C21H24ClN3O4S2 — CID 26872807

IUPACN'-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
SMILESO=C(NNC(=O)c1cc2c(s1)CCC2)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C21H24ClN3O4S2/c22-16-9-8-15(13-19(16)31(28,29)25-10-3-1-2-4-11-25)20(26)23-24-21(27)18-12-14-6-5-7-17(14)30-18/h8-9,12-13H,1-7,10-11H2,(H,23,26)(H,24,27)
InChIKeyZHJVWSBKUWEFHZ-UHFFFAOYSA-N
MW482.03 g/mol
LogP3.53
Rot. Bonds4

About N'-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide

N'-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide (PubChem CID 26872807) has the molecular formula C21H24ClN3O4S2 and a molecular weight of 482.03 g/mol. Its IUPAC name is N'-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
PubChem CID26872807
Molecular FormulaC21H24ClN3O4S2
Molecular Weight482.03 g/mol
Exact Mass481.09
IUPAC NameN'-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
SMILESO=C(NNC(=O)c1cc2c(s1)CCC2)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C21H24ClN3O4S2/c22-16-9-8-15(13-19(16)31(28,29)25-10-3-1-2-4-11-25)20(26)23-24-21(27)18-12-14-6-5-7-17(14)30-18/h8-9,12-13H,1-7,10-11H2,(H,23,26)(H,24,27)
InChIKeyZHJVWSBKUWEFHZ-UHFFFAOYSA-N
XLogP3.53
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.03
LogP ≤ 53.53
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-piperidin-1-ylsulfonylbenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 26778436
N'-benzoyl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 2543514
N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 3476722
4-chloro-N'-phenyl-3-piperidin-1-ylsulfonylbenzohydrazide
CID 78774797
N'-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 27684358
4-chloro-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 4806697
N'-(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)adamantane-1-carbohydrazide
CID 3638454
4-chloro-N'-(2-fluorobenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 2124994
N-(4-piperidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7926337
4-chloro-N-cyclohexyl-3-piperidin-1-ylsulfonylbenzamide
CID 1068470
3-(azepan-1-ylsulfonyl)-4-chloro-N-cyclohexylbenzamide
CID 1216844
4-chloro-N-(2-piperidin-1-ylethyl)-3-piperidin-1-ylsulfonylbenzamide
CID 55723998

Frequently Asked Questions

What is the IUPAC name of N'-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide?
The IUPAC name of N'-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide (CID 26872807) is N'-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide.
What is the SMILES notation for N'-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide?
The canonical SMILES for N'-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide is O=C(NNC(=O)c1cc2c(s1)CCC2)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of N'-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide?
The InChIKey is ZHJVWSBKUWEFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4S2/c22-16-9-8-15(13-19(16)31(28,29)25-10-3-1-2-4-11-25)20(26)23-24-21(27)18-12-14-6-5-7-17(14)30-18/h8-9,12-13H,1-7,10-11H2,(H,23,26)(H,24,27).
What are the key properties of N'-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide?
N'-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide has a molecular weight of 482.03 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide is sourced from PubChem (CID 26872807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).