methyl 2-benzamido-3,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate

C23H17Cl2NO3S2 — CID 15562206

IUPACmethyl 2-benzamido-3,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate
SMILESCOC(=O)C(NC(=O)c1ccccc1)=C(Sc1ccc(Cl)cc1)Sc1ccc(Cl)cc1
InChIInChI=1S/C23H17Cl2NO3S2/c1-29-22(28)20(26-21(27)15-5-3-2-4-6-15)23(30-18-11-7-16(24)8-12-18)31-19-13-9-17(25)10-14-19/h2-14H,1H3,(H,26,27)
InChIKeyLUTINOOUCKWLPI-UHFFFAOYSA-N
MW490.43 g/mol
LogP6.65
Rot. Bonds7

About methyl 2-benzamido-3,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate

methyl 2-benzamido-3,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate (PubChem CID 15562206) has the molecular formula C23H17Cl2NO3S2 and a molecular weight of 490.43 g/mol. Its IUPAC name is methyl 2-benzamido-3,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-benzamido-3,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate
PubChem CID15562206
Molecular FormulaC23H17Cl2NO3S2
Molecular Weight490.43 g/mol
Exact Mass489.00
IUPAC Namemethyl 2-benzamido-3,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate
SMILESCOC(=O)C(NC(=O)c1ccccc1)=C(Sc1ccc(Cl)cc1)Sc1ccc(Cl)cc1
InChIInChI=1S/C23H17Cl2NO3S2/c1-29-22(28)20(26-21(27)15-5-3-2-4-6-15)23(30-18-11-7-16(24)8-12-18)31-19-13-9-17(25)10-14-19/h2-14H,1H3,(H,26,27)
InChIKeyLUTINOOUCKWLPI-UHFFFAOYSA-N
XLogP6.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.43
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-cyanoethenyl]benzamide
CID 2301646
N-[(E)-2-chloro-2-(4-chlorophenyl)sulfanyl-1-[ethoxy(phenyl)phosphoryl]ethenyl]benzamide
CID 35453094
[(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium
CID 45136448
[(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate
CID 75366372
methyl 2-(4-chlorophenyl)sulfanylprop-2-enoate
CID 142240812
N-[(Z)-1-(4-chlorophenyl)sulfanyl-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 98092526
methyl (E)-2-benzamido-3-[[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]amino]prop-2-enoate
CID 2801441
N-[(Z)-1-(4-chlorophenyl)sulfanyl-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 98092527
methyl 2-benzamido-3-(4-methoxyphenyl)but-2-enoate
CID 85197685
N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-cyanoethenyl]-4-tert-butylbenzamide
CID 73254159
methyl 2,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate
CID 134695129
methyl 2-benzamido-4-methylpent-2-enoate
CID 71400450

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzamido-3,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate?
The IUPAC name of methyl 2-benzamido-3,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate (CID 15562206) is methyl 2-benzamido-3,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate.
What is the SMILES notation for methyl 2-benzamido-3,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate?
The canonical SMILES for methyl 2-benzamido-3,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate is COC(=O)C(NC(=O)c1ccccc1)=C(Sc1ccc(Cl)cc1)Sc1ccc(Cl)cc1.
What is the InChIKey of methyl 2-benzamido-3,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate?
The InChIKey is LUTINOOUCKWLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2NO3S2/c1-29-22(28)20(26-21(27)15-5-3-2-4-6-15)23(30-18-11-7-16(24)8-12-18)31-19-13-9-17(25)10-14-19/h2-14H,1H3,(H,26,27).
What are the key properties of methyl 2-benzamido-3,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate?
methyl 2-benzamido-3,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate has a molecular weight of 490.43 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzamido-3,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate is sourced from PubChem (CID 15562206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).