2-[4-(2-iodobenzoyl)piperazin-1-yl]sulfonylbenzonitrile

C18H16IN3O3S — CID 27807016

IUPAC2-[4-(2-iodobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccccc2I)CC1
InChIInChI=1S/C18H16IN3O3S/c19-16-7-3-2-6-15(16)18(23)21-9-11-22(12-10-21)26(24,25)17-8-4-1-5-14(17)13-20/h1-8H,9-12H2
InChIKeyGNQMMYBSPVYEMU-UHFFFAOYSA-N
MW481.32 g/mol
LogP2.31
Rot. Bonds3

About 2-[4-(2-iodobenzoyl)piperazin-1-yl]sulfonylbenzonitrile

2-[4-(2-iodobenzoyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 27807016) has the molecular formula C18H16IN3O3S and a molecular weight of 481.32 g/mol. Its IUPAC name is 2-[4-(2-iodobenzoyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-(2-iodobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID27807016
Molecular FormulaC18H16IN3O3S
Molecular Weight481.32 g/mol
Exact Mass481.00
IUPAC Name2-[4-(2-iodobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccccc2I)CC1
InChIInChI=1S/C18H16IN3O3S/c19-16-7-3-2-6-15(16)18(23)21-9-11-22(12-10-21)26(24,25)17-8-4-1-5-14(17)13-20/h1-8H,9-12H2
InChIKeyGNQMMYBSPVYEMU-UHFFFAOYSA-N
XLogP2.31
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.32
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
2-[4-(4-fluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822354
2-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822428
[4-(benzenesulfonyl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 27509864
2-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 110805398
4-(2-iodobenzoyl)piperazine-1-sulfonamide
CID 61068450
2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 26898983
2-[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 34665578
2-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26898924
N-tert-butyl-4-(2-cyanophenyl)sulfonylpiperazine-1-carboxamide
CID 110811220
2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822233
2-[4-(3,4,5,6-tetrachloropyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 16546937

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-iodobenzoyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-(2-iodobenzoyl)piperazin-1-yl]sulfonylbenzonitrile (CID 27807016) is 2-[4-(2-iodobenzoyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-(2-iodobenzoyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-(2-iodobenzoyl)piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccccc2I)CC1.
What is the InChIKey of 2-[4-(2-iodobenzoyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is GNQMMYBSPVYEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16IN3O3S/c19-16-7-3-2-6-15(16)18(23)21-9-11-22(12-10-21)26(24,25)17-8-4-1-5-14(17)13-20/h1-8H,9-12H2.
What are the key properties of 2-[4-(2-iodobenzoyl)piperazin-1-yl]sulfonylbenzonitrile?
2-[4-(2-iodobenzoyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 481.32 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-iodobenzoyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 27807016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).