(Z)-2-[5-(benzenesulfonyl)-2-nitrophenyl]but-2-enenitrile

C16H12N2O4S — CID 10882010

IUPAC(Z)-2-[5-(benzenesulfonyl)-2-nitrophenyl]but-2-enenitrile
SMILESC/C=C(\C#N)c1cc(S(=O)(=O)c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H12N2O4S/c1-2-12(11-17)15-10-14(8-9-16(15)18(19)20)23(21,22)13-6-4-3-5-7-13/h2-10H,1H3/b12-2+
InChIKeyQQEYGLDQRNINHM-SWGQDTFXSA-N
MW328.35 g/mol
LogP3.35
Rot. Bonds4

About (Z)-2-[5-(benzenesulfonyl)-2-nitrophenyl]but-2-enenitrile

(Z)-2-[5-(benzenesulfonyl)-2-nitrophenyl]but-2-enenitrile (PubChem CID 10882010) has the molecular formula C16H12N2O4S and a molecular weight of 328.35 g/mol. Its IUPAC name is (Z)-2-[5-(benzenesulfonyl)-2-nitrophenyl]but-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[5-(benzenesulfonyl)-2-nitrophenyl]but-2-enenitrile
PubChem CID10882010
Molecular FormulaC16H12N2O4S
Molecular Weight328.35 g/mol
Exact Mass328.05
IUPAC Name(Z)-2-[5-(benzenesulfonyl)-2-nitrophenyl]but-2-enenitrile
SMILESC/C=C(\C#N)c1cc(S(=O)(=O)c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H12N2O4S/c1-2-12(11-17)15-10-14(8-9-16(15)18(19)20)23(21,22)13-6-4-3-5-7-13/h2-10H,1H3/b12-2+
InChIKeyQQEYGLDQRNINHM-SWGQDTFXSA-N
XLogP3.35
TPSA101.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-2-[5-(benzenesulfonyl)-2-nitrophenyl]but-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[5-(benzenesulfonyl)-2-nitrophenyl]but-2-enenitrile?
The IUPAC name of (Z)-2-[5-(benzenesulfonyl)-2-nitrophenyl]but-2-enenitrile (CID 10882010) is (Z)-2-[5-(benzenesulfonyl)-2-nitrophenyl]but-2-enenitrile.
What is the SMILES notation for (Z)-2-[5-(benzenesulfonyl)-2-nitrophenyl]but-2-enenitrile?
The canonical SMILES for (Z)-2-[5-(benzenesulfonyl)-2-nitrophenyl]but-2-enenitrile is C/C=C(\C#N)c1cc(S(=O)(=O)c2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of (Z)-2-[5-(benzenesulfonyl)-2-nitrophenyl]but-2-enenitrile?
The InChIKey is QQEYGLDQRNINHM-SWGQDTFXSA-N. The full InChI is InChI=1S/C16H12N2O4S/c1-2-12(11-17)15-10-14(8-9-16(15)18(19)20)23(21,22)13-6-4-3-5-7-13/h2-10H,1H3/b12-2+.
What are the key properties of (Z)-2-[5-(benzenesulfonyl)-2-nitrophenyl]but-2-enenitrile?
(Z)-2-[5-(benzenesulfonyl)-2-nitrophenyl]but-2-enenitrile has a molecular weight of 328.35 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[5-(benzenesulfonyl)-2-nitrophenyl]but-2-enenitrile is sourced from PubChem (CID 10882010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).