3-chloro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide

C20H18ClN3O4S2 — CID 4879741

IUPAC3-chloro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide
SMILESO=C(NNC(=O)c1sc2ccccc2c1Cl)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H18ClN3O4S2/c21-17-15-5-1-2-6-16(15)29-18(17)20(26)23-22-19(25)13-7-9-14(10-8-13)30(27,28)24-11-3-4-12-24/h1-2,5-10H,3-4,11-12H2,(H,22,25)(H,23,26)
InChIKeyRUDTWZREJOZBIE-UHFFFAOYSA-N
MW463.97 g/mol
LogP3.41
Rot. Bonds4

About 3-chloro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide

3-chloro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide (PubChem CID 4879741) has the molecular formula C20H18ClN3O4S2 and a molecular weight of 463.97 g/mol. Its IUPAC name is 3-chloro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-chloro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide
PubChem CID4879741
Molecular FormulaC20H18ClN3O4S2
Molecular Weight463.97 g/mol
Exact Mass463.04
IUPAC Name3-chloro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide
SMILESO=C(NNC(=O)c1sc2ccccc2c1Cl)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H18ClN3O4S2/c21-17-15-5-1-2-6-16(15)29-18(17)20(26)23-22-19(25)13-7-9-14(10-8-13)30(27,28)24-11-3-4-12-24/h1-2,5-10H,3-4,11-12H2,(H,22,25)(H,23,26)
InChIKeyRUDTWZREJOZBIE-UHFFFAOYSA-N
XLogP3.41
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 53.41
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

3-chloro-N'-(3-morpholin-4-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide
CID 2578784
3-chloro-N'-(cyclohexanecarbonyl)-1-benzothiophene-2-carbohydrazide
CID 923362
3-chloro-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 17092360
N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-1H-indazole-3-carbohydrazide
CID 26876723
3-chloro-N'-(4-phenylmethoxybenzoyl)-1-benzothiophene-2-carbohydrazide
CID 4933136
4-(azepan-1-ylsulfonyl)-N'-(benzenesulfonyl)benzohydrazide
CID 1428605
1-(4-chlorophenyl)sulfonyl-N'-(4-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carbohydrazide
CID 3192879
4-pyrrolidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252425
(3-chloro-1-benzothiophen-2-yl)-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 27828128
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539
N'-(4-chlorobenzoyl)-3-piperidin-1-ylsulfonylbenzohydrazide
CID 2567588
N-[(2-chlorophenyl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 2710119

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3-chloro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide (CID 4879741) is 3-chloro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3-chloro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3-chloro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide is O=C(NNC(=O)c1sc2ccccc2c1Cl)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 3-chloro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide?
The InChIKey is RUDTWZREJOZBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4S2/c21-17-15-5-1-2-6-16(15)29-18(17)20(26)23-22-19(25)13-7-9-14(10-8-13)30(27,28)24-11-3-4-12-24/h1-2,5-10H,3-4,11-12H2,(H,22,25)(H,23,26).
What are the key properties of 3-chloro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide?
3-chloro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide has a molecular weight of 463.97 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 4879741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).