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

C18H17NO6S — CID 101247159

IUPACmethyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-(3-nitrophenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H17NO6S/c1-13-6-8-17(9-7-13)26(23,24)12-15(18(20)25-2)10-14-4-3-5-16(11-14)19(21)22/h3-11H,12H2,1-2H3/b15-10+
InChIKeyYUWHKFLHCSECSZ-XNTDXEJSSA-N
MW375.40 g/mol
LogP2.93
Rot. Bonds6

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

methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 101247159) 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-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-(3-nitrophenyl)prop-2-enoate
PubChem CID101247159
Molecular FormulaC18H17NO6S
Molecular Weight375.40 g/mol
Exact Mass375.08
IUPAC Namemethyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-(3-nitrophenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H17NO6S/c1-13-6-8-17(9-7-13)26(23,24)12-15(18(20)25-2)10-14-4-3-5-16(11-14)19(21)22/h3-11H,12H2,1-2H3/b15-10+
InChIKeyYUWHKFLHCSECSZ-XNTDXEJSSA-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-(3-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

2-Propenoic acid, 3-[2-[(4-methylphenyl)thio]-5-nitrophenyl]-
CID 5910939
3-(Benzenesulfonyl)-4-(3-nitrophenyl)but-3-en-2-one
CID 70610922
methyl (E)-3-[2-[[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]phenyl]prop-2-enoate
CID 24202623
4-Methyl-1-{[(3-nitrophenyl)methyl]sulfonyl}benzene
CID 958565
4-(3-Nitrophenyl)-3-(phenylsulfonyl)but-3-en-2-one
CID 12716932
methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)prop-2-enoate
CID 101247160
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
methyl 2-(3-nitrophenyl)-2H-thiochromene-3-carboxylate
CID 135030512
(3-methoxy-3-oxopropyl)-(4-methylphenyl)-[(E)-2-(4-nitrophenyl)ethenyl]sulfanium
CID 176422787
Methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylacetate
CID 1543544

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-(3-nitrophenyl)prop-2-enoate (CID 101247159) is methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-(3-nitrophenyl)prop-2-enoate is COC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is YUWHKFLHCSECSZ-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H17NO6S/c1-13-6-8-17(9-7-13)26(23,24)12-15(18(20)25-2)10-14-4-3-5-16(11-14)19(21)22/h3-11H,12H2,1-2H3/b15-10+.
What are the key properties of methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-(3-nitrophenyl)prop-2-enoate?
methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-(3-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-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 101247159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).