1,2-dimethyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-1-enyl]-5-nitrobenzene

C18H19NO4S — CID 164978906

IUPAC1,2-dimethyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-1-enyl]-5-nitrobenzene
SMILESCc1ccc(S(=O)(=O)C/C=C/c2cc(C)c(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H19NO4S/c1-13-6-8-17(9-7-13)24(22,23)10-4-5-16-11-14(2)15(3)12-18(16)19(20)21/h4-9,11-12H,10H2,1-3H3/b5-4+
InChIKeyFDFILEBRAHQXCQ-SNAWJCMRSA-N
MW345.42 g/mol
LogP4.01
Rot. Bonds5

About 1,2-dimethyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-1-enyl]-5-nitrobenzene

1,2-dimethyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-1-enyl]-5-nitrobenzene (PubChem CID 164978906) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 1,2-dimethyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-1-enyl]-5-nitrobenzene.

Molecular Properties

Compound Name1,2-dimethyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-1-enyl]-5-nitrobenzene
PubChem CID164978906
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name1,2-dimethyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-1-enyl]-5-nitrobenzene
SMILESCc1ccc(S(=O)(=O)C/C=C/c2cc(C)c(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H19NO4S/c1-13-6-8-17(9-7-13)24(22,23)10-4-5-16-11-14(2)15(3)12-18(16)19(20)21/h4-9,11-12H,10H2,1-3H3/b5-4+
InChIKeyFDFILEBRAHQXCQ-SNAWJCMRSA-N
XLogP4.01
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2-dimethyl-4-nitro-5-[(E)-2-nitroethenyl]benzene
CID 54409643
(E)-4-(4-methylphenyl)sulfonylbut-2-enoic acid
CID 115043674
(E)-5-(4-methylphenyl)sulfonylpent-3-en-2-one
CID 134857107
1-(4,4-diiodobut-2-enylsulfonyl)-4-methylbenzene
CID 174329953
1-(3-bromoprop-1-enyl)-4-methylsulfonyl-2-nitrobenzene
CID 169476352
4,5-dimethyl-2-nitrobenzaldehyde;1-(4,5-dimethyl-2-nitrophenyl)-N-[(4-methylphenyl)sulfonylmethyl]methanimine;iodoform;iodomethane;4-methylbenzenesulfonohydrazide;triiodovanadium;vanadium
CID 159483418
1-[(Z)-3-deuterio-3-methylsulfanylprop-2-enyl]sulfonyl-4-methylbenzene
CID 10105846
(E)-5-(4-methylphenyl)sulfonylpent-3-enoic acid
CID 115047345
4-(4-methylsulfonyl-2-nitrophenyl)but-3-ene-1-thiol
CID 170479254
2-hydroxy-2-methyl-3-[(3-methyl-4-nitrophenyl)sulfonylamino]propanoic acid
CID 122071427
methyl (E)-4-(4-methylphenyl)sulfonylbut-2-enoate
CID 10934043
1-(4-methoxy-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone
CID 974038

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-1-enyl]-5-nitrobenzene?
The IUPAC name of 1,2-dimethyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-1-enyl]-5-nitrobenzene (CID 164978906) is 1,2-dimethyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-1-enyl]-5-nitrobenzene.
What is the SMILES notation for 1,2-dimethyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-1-enyl]-5-nitrobenzene?
The canonical SMILES for 1,2-dimethyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-1-enyl]-5-nitrobenzene is Cc1ccc(S(=O)(=O)C/C=C/c2cc(C)c(C)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1,2-dimethyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-1-enyl]-5-nitrobenzene?
The InChIKey is FDFILEBRAHQXCQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-13-6-8-17(9-7-13)24(22,23)10-4-5-16-11-14(2)15(3)12-18(16)19(20)21/h4-9,11-12H,10H2,1-3H3/b5-4+.
What are the key properties of 1,2-dimethyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-1-enyl]-5-nitrobenzene?
1,2-dimethyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-1-enyl]-5-nitrobenzene has a molecular weight of 345.42 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-1-enyl]-5-nitrobenzene is sourced from PubChem (CID 164978906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).