phenyl 2-[(S)-(4-ethylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate

C25H25NO4S — CID 102465480

IUPACphenyl 2-[(S)-(4-ethylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate
SMILESC=C(C(=O)Oc1ccccc1)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(CC)cc1
InChIInChI=1S/C25H25NO4S/c1-4-20-12-14-21(15-13-20)24(19(3)25(27)30-22-8-6-5-7-9-22)26-31(28,29)23-16-10-18(2)11-17-23/h5-17,24,26H,3-4H2,1-2H3/t24-/m1/s1
InChIKeyOAFUJVIQWOFBGB-XMMPIXPASA-N
MW435.55 g/mol
LogP4.74
Rot. Bonds8

About phenyl 2-[(S)-(4-ethylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate

phenyl 2-[(S)-(4-ethylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate (PubChem CID 102465480) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is phenyl 2-[(S)-(4-ethylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate.

Molecular Properties

Compound Namephenyl 2-[(S)-(4-ethylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate
PubChem CID102465480
Molecular FormulaC25H25NO4S
Molecular Weight435.55 g/mol
Exact Mass435.15
IUPAC Namephenyl 2-[(S)-(4-ethylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate
SMILESC=C(C(=O)Oc1ccccc1)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(CC)cc1
InChIInChI=1S/C25H25NO4S/c1-4-20-12-14-21(15-13-20)24(19(3)25(27)30-22-8-6-5-7-9-22)26-31(28,29)23-16-10-18(2)11-17-23/h5-17,24,26H,3-4H2,1-2H3/t24-/m1/s1
InChIKeyOAFUJVIQWOFBGB-XMMPIXPASA-N
XLogP4.74
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-benzoyl-1-(4-ethylphenyl)prop-2-enyl]-4-methylbenzenesulfonamide
CID 10927925
ethyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 13360721
ethyl 2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 11089671
methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 14352064
phenyl (2E)-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]penta-2,4-dienoate
CID 101383030
naphthalen-2-yl 2-[(S)-(4-methoxyphenyl)-[(4-methoxyphenyl)sulfonylamino]methyl]prop-2-enoate
CID 135055280
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
N-[(1R)-1-(4-fluorophenyl)-2-methylidene-3-oxopentyl]-4-methylbenzenesulfonamide
CID 134926200
methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]prop-2-enoate
CID 11211463
ethylsulfanyl 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67587191
N-(4-ethylphenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3913906
ethyl 2-phenyl-2-[(4-phenylphenyl)sulfonylamino]acetate
CID 3703536

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[(S)-(4-ethylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate?
The IUPAC name of phenyl 2-[(S)-(4-ethylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate (CID 102465480) is phenyl 2-[(S)-(4-ethylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate.
What is the SMILES notation for phenyl 2-[(S)-(4-ethylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate?
The canonical SMILES for phenyl 2-[(S)-(4-ethylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate is C=C(C(=O)Oc1ccccc1)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(CC)cc1.
What is the InChIKey of phenyl 2-[(S)-(4-ethylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate?
The InChIKey is OAFUJVIQWOFBGB-XMMPIXPASA-N. The full InChI is InChI=1S/C25H25NO4S/c1-4-20-12-14-21(15-13-20)24(19(3)25(27)30-22-8-6-5-7-9-22)26-31(28,29)23-16-10-18(2)11-17-23/h5-17,24,26H,3-4H2,1-2H3/t24-/m1/s1.
What are the key properties of phenyl 2-[(S)-(4-ethylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate?
phenyl 2-[(S)-(4-ethylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate has a molecular weight of 435.55 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[(S)-(4-ethylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate is sourced from PubChem (CID 102465480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).