methyl (E)-3-[2-[(S)-1H-indol-3-yl-[(4-methylphenyl)sulfonylamino]methyl]phenyl]prop-2-enoate

C26H24N2O4S — CID 102595982

IUPACmethyl (E)-3-[2-[(S)-1H-indol-3-yl-[(4-methylphenyl)sulfonylamino]methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1[C@H](NS(=O)(=O)c1ccc(C)cc1)c1c[nH]c2ccccc12
InChIInChI=1S/C26H24N2O4S/c1-18-11-14-20(15-12-18)33(30,31)28-26(23-17-27-24-10-6-5-9-22(23)24)21-8-4-3-7-19(21)13-16-25(29)32-2/h3-17,26-28H,1-2H3/b16-13+/t26-/m0/s1
InChIKeyYDNMULYZZVFPLX-KWAUPFKJSA-N
MW460.56 g/mol
LogP4.73
Rot. Bonds7

About methyl (E)-3-[2-[(S)-1H-indol-3-yl-[(4-methylphenyl)sulfonylamino]methyl]phenyl]prop-2-enoate

methyl (E)-3-[2-[(S)-1H-indol-3-yl-[(4-methylphenyl)sulfonylamino]methyl]phenyl]prop-2-enoate (PubChem CID 102595982) has the molecular formula C26H24N2O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is methyl (E)-3-[2-[(S)-1H-indol-3-yl-[(4-methylphenyl)sulfonylamino]methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[(S)-1H-indol-3-yl-[(4-methylphenyl)sulfonylamino]methyl]phenyl]prop-2-enoate
PubChem CID102595982
Molecular FormulaC26H24N2O4S
Molecular Weight460.56 g/mol
Exact Mass460.15
IUPAC Namemethyl (E)-3-[2-[(S)-1H-indol-3-yl-[(4-methylphenyl)sulfonylamino]methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1[C@H](NS(=O)(=O)c1ccc(C)cc1)c1c[nH]c2ccccc12
InChIInChI=1S/C26H24N2O4S/c1-18-11-14-20(15-12-18)33(30,31)28-26(23-17-27-24-10-6-5-9-22(23)24)21-8-4-3-7-19(21)13-16-25(29)32-2/h3-17,26-28H,1-2H3/b16-13+/t26-/m0/s1
InChIKeyYDNMULYZZVFPLX-KWAUPFKJSA-N
XLogP4.73
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[2-[(S)-1H-indol-3-yl-[(4-methylphenyl)sulfonylamino]methyl]phenyl]prop-2-enoate with MolForge

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Related Compounds

1H-indol-3-yl 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 4227873
N-[(2R)-2-(1H-indol-3-yl)propyl]-4-methylbenzenesulfonamide
CID 101158082
1H-indol-3-yl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 118705392
3-[(2-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole
CID 162689484
N-[2-(1H-indol-3-yl)-2-phenylethyl]-4-methylbenzenesulfonamide
CID 42994892
(2,5-dioxopyrrolidin-1-yl) (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 1218122
N-[2-(1H-indol-3-ylmethylideneamino)phenyl]-4-methylbenzenesulfonamide
CID 1379937
N-ethyl-N-[2-(1H-indol-3-yl)propyl]-4-methylbenzenesulfonamide
CID 11428257
N-[(R)-(4-fluorophenyl)-(1H-indol-3-yl)methyl]-4-nitrobenzenesulfonamide
CID 102181100
methyl (E)-3-(9H-carbazol-1-yl)prop-2-enoate
CID 162411869
[(1R)-1-(1H-indol-3-yl)-2-methoxy-2-oxoethyl]azanium
CID 2374175
3-[(2-ethoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole
CID 162689482

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-[(S)-1H-indol-3-yl-[(4-methylphenyl)sulfonylamino]methyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[(S)-1H-indol-3-yl-[(4-methylphenyl)sulfonylamino]methyl]phenyl]prop-2-enoate (CID 102595982) is methyl (E)-3-[2-[(S)-1H-indol-3-yl-[(4-methylphenyl)sulfonylamino]methyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[(S)-1H-indol-3-yl-[(4-methylphenyl)sulfonylamino]methyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[(S)-1H-indol-3-yl-[(4-methylphenyl)sulfonylamino]methyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccccc1[C@H](NS(=O)(=O)c1ccc(C)cc1)c1c[nH]c2ccccc12.
What is the InChIKey of methyl (E)-3-[2-[(S)-1H-indol-3-yl-[(4-methylphenyl)sulfonylamino]methyl]phenyl]prop-2-enoate?
The InChIKey is YDNMULYZZVFPLX-KWAUPFKJSA-N. The full InChI is InChI=1S/C26H24N2O4S/c1-18-11-14-20(15-12-18)33(30,31)28-26(23-17-27-24-10-6-5-9-22(23)24)21-8-4-3-7-19(21)13-16-25(29)32-2/h3-17,26-28H,1-2H3/b16-13+/t26-/m0/s1.
What are the key properties of methyl (E)-3-[2-[(S)-1H-indol-3-yl-[(4-methylphenyl)sulfonylamino]methyl]phenyl]prop-2-enoate?
methyl (E)-3-[2-[(S)-1H-indol-3-yl-[(4-methylphenyl)sulfonylamino]methyl]phenyl]prop-2-enoate has a molecular weight of 460.56 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[(S)-1H-indol-3-yl-[(4-methylphenyl)sulfonylamino]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 102595982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).