2-[2-[4-(benzenesulfonyl)piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile

C24H21N3O3S2 — CID 43007397

IUPAC2-[2-[4-(benzenesulfonyl)piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C24H21N3O3S2/c25-18-19-8-4-6-12-22(19)31-23-13-7-5-11-21(23)24(28)26-14-16-27(17-15-26)32(29,30)20-9-2-1-3-10-20/h1-13H,14-17H2
InChIKeySIFDIFQSPUWWPO-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.86
Rot. Bonds5

About 2-[2-[4-(benzenesulfonyl)piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile

2-[2-[4-(benzenesulfonyl)piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile (PubChem CID 43007397) has the molecular formula C24H21N3O3S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-[2-[4-(benzenesulfonyl)piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile.

Molecular Properties

Compound Name2-[2-[4-(benzenesulfonyl)piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile
PubChem CID43007397
Molecular FormulaC24H21N3O3S2
Molecular Weight463.58 g/mol
Exact Mass463.10
IUPAC Name2-[2-[4-(benzenesulfonyl)piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C24H21N3O3S2/c25-18-19-8-4-6-12-22(19)31-23-13-7-5-11-21(23)24(28)26-14-16-27(17-15-26)32(29,30)20-9-2-1-3-10-20/h1-13H,14-17H2
InChIKeySIFDIFQSPUWWPO-UHFFFAOYSA-N
XLogP3.86
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-ethylpiperazine-1-carbonyl)phenyl]sulfanylbenzonitrile
CID 78774161
[4-(benzenesulfonyl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 27509864
1-[2-(2-cyanophenyl)sulfanylbenzoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 78779541
2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 60575536
2-[4-(2-iodobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27807016
2-[2-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]sulfanylbenzonitrile
CID 1313475
2-[2-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile
CID 37129585
ethyl 1-[2-(2-cyanophenyl)sulfanylbenzoyl]piperidine-4-carboxylate
CID 78780461
2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 2634554
2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 33216942
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
CID 24624421
2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoic acid
CID 113083273

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(benzenesulfonyl)piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile?
The IUPAC name of 2-[2-[4-(benzenesulfonyl)piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile (CID 43007397) is 2-[2-[4-(benzenesulfonyl)piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile.
What is the SMILES notation for 2-[2-[4-(benzenesulfonyl)piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile?
The canonical SMILES for 2-[2-[4-(benzenesulfonyl)piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile is N#Cc1ccccc1Sc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[2-[4-(benzenesulfonyl)piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile?
The InChIKey is SIFDIFQSPUWWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S2/c25-18-19-8-4-6-12-22(19)31-23-13-7-5-11-21(23)24(28)26-14-16-27(17-15-26)32(29,30)20-9-2-1-3-10-20/h1-13H,14-17H2.
What are the key properties of 2-[2-[4-(benzenesulfonyl)piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile?
2-[2-[4-(benzenesulfonyl)piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile has a molecular weight of 463.58 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(benzenesulfonyl)piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile is sourced from PubChem (CID 43007397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).