methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)prop-2-enoate

C18H17NO6S — CID 101247160

IUPACmethyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H17NO6S/c1-13-3-9-17(10-4-13)26(23,24)12-15(18(20)25-2)11-14-5-7-16(8-6-14)19(21)22/h3-11H,12H2,1-2H3/b15-11+
InChIKeyQOYZSOBGVBZQGF-RVDMUPIBSA-N
MW375.40 g/mol
LogP2.93
Rot. Bonds6

About methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)prop-2-enoate

methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 101247160) has the molecular formula C18H17NO6S and a molecular weight of 375.40 g/mol. Its IUPAC name is methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)prop-2-enoate
PubChem CID101247160
Molecular FormulaC18H17NO6S
Molecular Weight375.40 g/mol
Exact Mass375.08
IUPAC Namemethyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H17NO6S/c1-13-3-9-17(10-4-13)26(23,24)12-15(18(20)25-2)11-14-5-7-16(8-6-14)19(21)22/h3-11H,12H2,1-2H3/b15-11+
InChIKeyQOYZSOBGVBZQGF-RVDMUPIBSA-N
XLogP2.93
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)prop-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

1-Methyl-4-[(4-nitrobenzyl)sulfonyl]benzene
CID 800082
4-(Propylsulfonyl)benzyl (4-nitrophenyl)acetate
CID 1300606
(4-Nitrophenyl)methyl 3-(benzenesulfonyl)propanoate
CID 9452462
methyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate
CID 24808773
ethyl (2Z)-5,5-difluoro-4-(4-methylphenyl)sulfonyloxy-2-[(4-nitrophenyl)methylidene]pent-4-enoate
CID 11328817
methyl (E)-3-[2-[[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]phenyl]prop-2-enoate
CID 24202623
1-methyl-4-[(Z)-1-(4-nitrophenyl)hex-1-enyl]sulfonylbenzene
CID 25136206
methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-(3-nitrophenyl)prop-2-enoate
CID 101247159
methyl (E)-2-[(4-methylphenyl)sulfonylmethyl]-3-(3-nitrophenyl)prop-2-enoate
CID 101804723
ethyl (2E,4E)-3-(4-nitrophenyl)sulfanyl-5-phenylpenta-2,4-dienoate
CID 122222027
methyl (E)-2-[(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)prop-2-enoate
CID 134918832
1-methyl-4-[(1R)-3-methyl-1-(4-nitrophenyl)but-2-enyl]sulfonylbenzene
CID 138985205

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)prop-2-enoate (CID 101247160) is methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)prop-2-enoate is COC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is QOYZSOBGVBZQGF-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H17NO6S/c1-13-3-9-17(10-4-13)26(23,24)12-15(18(20)25-2)11-14-5-7-16(8-6-14)19(21)22/h3-11H,12H2,1-2H3/b15-11+.
What are the key properties of methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)prop-2-enoate?
methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 375.40 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 101247160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).