3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)benzenesulfonamide

C25H25N5O4S — CID 55455435

IUPAC3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)benzenesulfonamide
SMILESCCOc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(c4ncccc4C#N)CC3)c2)cc1
InChIInChI=1S/C25H25N5O4S/c1-2-34-22-10-8-21(9-11-22)28-35(32,33)23-7-3-5-19(17-23)25(31)30-15-13-29(14-16-30)24-20(18-26)6-4-12-27-24/h3-12,17,28H,2,13-16H2,1H3
InChIKeyRGTWUXMVPBKPOM-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.12
Rot. Bonds7

About 3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)benzenesulfonamide

3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)benzenesulfonamide (PubChem CID 55455435) has the molecular formula C25H25N5O4S and a molecular weight of 491.57 g/mol. Its IUPAC name is 3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)benzenesulfonamide
PubChem CID55455435
Molecular FormulaC25H25N5O4S
Molecular Weight491.57 g/mol
Exact Mass491.16
IUPAC Name3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)benzenesulfonamide
SMILESCCOc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(c4ncccc4C#N)CC3)c2)cc1
InChIInChI=1S/C25H25N5O4S/c1-2-34-22-10-8-21(9-11-22)28-35(32,33)23-7-3-5-19(17-23)25(31)30-15-13-29(14-16-30)24-20(18-26)6-4-12-27-24/h3-12,17,28H,2,13-16H2,1H3
InChIKeyRGTWUXMVPBKPOM-UHFFFAOYSA-N
XLogP3.12
TPSA115.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-ethoxyphenyl)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 27255853
N-[3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 55455438
3-(azocane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide
CID 55370420
3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide
CID 9314938
3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
CID 55461328
2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 2812131
2-[4-(3-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 58989779
2-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 55455428
N-[3-(azepane-1-carbonyl)phenyl]-4-ethoxybenzenesulfonamide
CID 7398605
N-[3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 55821169
3-[(4-ethoxyphenyl)sulfamoyl]benzoate
CID 7040417
N-(4-methoxyphenyl)-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 7908038

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)benzenesulfonamide?
The IUPAC name of 3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)benzenesulfonamide (CID 55455435) is 3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)benzenesulfonamide?
The canonical SMILES for 3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)benzenesulfonamide is CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(c4ncccc4C#N)CC3)c2)cc1.
What is the InChIKey of 3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)benzenesulfonamide?
The InChIKey is RGTWUXMVPBKPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4S/c1-2-34-22-10-8-21(9-11-22)28-35(32,33)23-7-3-5-19(17-23)25(31)30-15-13-29(14-16-30)24-20(18-26)6-4-12-27-24/h3-12,17,28H,2,13-16H2,1H3.
What are the key properties of 3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)benzenesulfonamide?
3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)benzenesulfonamide has a molecular weight of 491.57 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 55455435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).