2-(benzenesulfonyl)-3-[2-(4-bromophenoxy)-5-nitrophenyl]prop-2-enenitrile

C21H13BrN2O5S — CID 4170744

IUPAC2-(benzenesulfonyl)-3-[2-(4-bromophenoxy)-5-nitrophenyl]prop-2-enenitrile
SMILESN#CC(=Cc1cc([N+](=O)[O-])ccc1Oc1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H13BrN2O5S/c22-16-6-9-18(10-7-16)29-21-11-8-17(24(25)26)12-15(21)13-20(14-23)30(27,28)19-4-2-1-3-5-19/h1-13H
InChIKeyOVYVCTJPDXZZEZ-UHFFFAOYSA-N
MW485.32 g/mol
LogP5.49
Rot. Bonds6

About 2-(benzenesulfonyl)-3-[2-(4-bromophenoxy)-5-nitrophenyl]prop-2-enenitrile

2-(benzenesulfonyl)-3-[2-(4-bromophenoxy)-5-nitrophenyl]prop-2-enenitrile (PubChem CID 4170744) has the molecular formula C21H13BrN2O5S and a molecular weight of 485.32 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-[2-(4-bromophenoxy)-5-nitrophenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-[2-(4-bromophenoxy)-5-nitrophenyl]prop-2-enenitrile
PubChem CID4170744
Molecular FormulaC21H13BrN2O5S
Molecular Weight485.32 g/mol
Exact Mass483.97
IUPAC Name2-(benzenesulfonyl)-3-[2-(4-bromophenoxy)-5-nitrophenyl]prop-2-enenitrile
SMILESN#CC(=Cc1cc([N+](=O)[O-])ccc1Oc1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H13BrN2O5S/c22-16-6-9-18(10-7-16)29-21-11-8-17(24(25)26)12-15(21)13-20(14-23)30(27,28)19-4-2-1-3-5-19/h1-13H
InChIKeyOVYVCTJPDXZZEZ-UHFFFAOYSA-N
XLogP5.49
TPSA110.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.32
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(Z)-2-(benzenesulfonyl)-3-(2-chloro-5-nitrophenyl)prop-2-enenitrile
CID 175607984
2-(4-chlorophenyl)sulfonyl-3-[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
CID 4125196
2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile
CID 1186432
(E)-2-(benzenesulfonyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-enenitrile
CID 2210134
chloro-[(5-nitro-2-phenoxyphenyl)methylidene]ruthenium
CID 162435834
(Z)-2-(benzenesulfonyl)-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile
CID 67581932
(E)-2-(4-bromophenyl)sulfonyl-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile
CID 9336853
2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 5070647
3-(2-chlorophenyl)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile
CID 54472318
2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 4175391
2-(benzenesulfonyl)-3-(2-butoxyphenyl)prop-2-enenitrile
CID 5212336
(E)-2-(benzenesulfonyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile
CID 970119

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-[2-(4-bromophenoxy)-5-nitrophenyl]prop-2-enenitrile?
The IUPAC name of 2-(benzenesulfonyl)-3-[2-(4-bromophenoxy)-5-nitrophenyl]prop-2-enenitrile (CID 4170744) is 2-(benzenesulfonyl)-3-[2-(4-bromophenoxy)-5-nitrophenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-3-[2-(4-bromophenoxy)-5-nitrophenyl]prop-2-enenitrile?
The canonical SMILES for 2-(benzenesulfonyl)-3-[2-(4-bromophenoxy)-5-nitrophenyl]prop-2-enenitrile is N#CC(=Cc1cc([N+](=O)[O-])ccc1Oc1ccc(Br)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-3-[2-(4-bromophenoxy)-5-nitrophenyl]prop-2-enenitrile?
The InChIKey is OVYVCTJPDXZZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrN2O5S/c22-16-6-9-18(10-7-16)29-21-11-8-17(24(25)26)12-15(21)13-20(14-23)30(27,28)19-4-2-1-3-5-19/h1-13H.
What are the key properties of 2-(benzenesulfonyl)-3-[2-(4-bromophenoxy)-5-nitrophenyl]prop-2-enenitrile?
2-(benzenesulfonyl)-3-[2-(4-bromophenoxy)-5-nitrophenyl]prop-2-enenitrile has a molecular weight of 485.32 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-[2-(4-bromophenoxy)-5-nitrophenyl]prop-2-enenitrile is sourced from PubChem (CID 4170744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).