2-[[(E)-2-phenylethenyl]sulfonylamino]-4-(2-phenylethyl)benzoic acid

C23H21NO4S — CID 69331386

IUPAC2-[[(E)-2-phenylethenyl]sulfonylamino]-4-(2-phenylethyl)benzoic acid
SMILESO=C(O)c1ccc(CCc2ccccc2)cc1NS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C23H21NO4S/c25-23(26)21-14-13-20(12-11-18-7-3-1-4-8-18)17-22(21)24-29(27,28)16-15-19-9-5-2-6-10-19/h1-10,13-17,24H,11-12H2,(H,25,26)/b16-15+
InChIKeyHPEGVVPXFASENH-FOCLMDBBSA-N
MW407.49 g/mol
LogP4.58
Rot. Bonds8

About 2-[[(E)-2-phenylethenyl]sulfonylamino]-4-(2-phenylethyl)benzoic acid

2-[[(E)-2-phenylethenyl]sulfonylamino]-4-(2-phenylethyl)benzoic acid (PubChem CID 69331386) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is 2-[[(E)-2-phenylethenyl]sulfonylamino]-4-(2-phenylethyl)benzoic acid.

Molecular Properties

Compound Name2-[[(E)-2-phenylethenyl]sulfonylamino]-4-(2-phenylethyl)benzoic acid
PubChem CID69331386
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Name2-[[(E)-2-phenylethenyl]sulfonylamino]-4-(2-phenylethyl)benzoic acid
SMILESO=C(O)c1ccc(CCc2ccccc2)cc1NS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C23H21NO4S/c25-23(26)21-14-13-20(12-11-18-7-3-1-4-8-18)17-22(21)24-29(27,28)16-15-19-9-5-2-6-10-19/h1-10,13-17,24H,11-12H2,(H,25,26)/b16-15+
InChIKeyHPEGVVPXFASENH-FOCLMDBBSA-N
XLogP4.58
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methylanilino)-4-(2-phenylethyl)benzoic acid
CID 68963998
5-methyl-2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]benzoic acid
CID 51125949
2-(benzylsulfonylamino)-4-(2-phenylethyl)benzoic acid;2-methyl-5-(2-phenylethyl)aniline;N-[2-methyl-5-(2-phenylethyl)phenyl]-1-phenylmethanesulfonamide
CID 160840316
2-(4-chloroanilino)-4-(2-phenylethyl)benzoic acid
CID 68959417
2-[(2-chlorobenzoyl)amino]-4-(2-phenylethyl)benzoic acid
CID 67344362
3-[3-[[(E)-2-phenylethenyl]sulfonylamino]phenyl]propyl acetate
CID 75524808
5-(2-phenylethenylsulfonylamino)benzene-1,3-dicarboxylate
CID 3385680
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenylsulfonylamino]benzoic acid
CID 91254199
2-[(2-phenoxyacetyl)amino]-4-(2-phenylethyl)benzoic acid
CID 67342372
2-(2,4-dimethylanilino)-4-(2-phenylethyl)benzoic acid
CID 68957315
2-methyl-4-(2-phenylethyl)benzoic acid
CID 71133874
N-(5-hydroxynaphthalen-1-yl)-2-phenylethenesulfonamide
CID 4964090

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-phenylethenyl]sulfonylamino]-4-(2-phenylethyl)benzoic acid?
The IUPAC name of 2-[[(E)-2-phenylethenyl]sulfonylamino]-4-(2-phenylethyl)benzoic acid (CID 69331386) is 2-[[(E)-2-phenylethenyl]sulfonylamino]-4-(2-phenylethyl)benzoic acid.
What is the SMILES notation for 2-[[(E)-2-phenylethenyl]sulfonylamino]-4-(2-phenylethyl)benzoic acid?
The canonical SMILES for 2-[[(E)-2-phenylethenyl]sulfonylamino]-4-(2-phenylethyl)benzoic acid is O=C(O)c1ccc(CCc2ccccc2)cc1NS(=O)(=O)/C=C/c1ccccc1.
What is the InChIKey of 2-[[(E)-2-phenylethenyl]sulfonylamino]-4-(2-phenylethyl)benzoic acid?
The InChIKey is HPEGVVPXFASENH-FOCLMDBBSA-N. The full InChI is InChI=1S/C23H21NO4S/c25-23(26)21-14-13-20(12-11-18-7-3-1-4-8-18)17-22(21)24-29(27,28)16-15-19-9-5-2-6-10-19/h1-10,13-17,24H,11-12H2,(H,25,26)/b16-15+.
What are the key properties of 2-[[(E)-2-phenylethenyl]sulfonylamino]-4-(2-phenylethyl)benzoic acid?
2-[[(E)-2-phenylethenyl]sulfonylamino]-4-(2-phenylethyl)benzoic acid has a molecular weight of 407.49 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-phenylethenyl]sulfonylamino]-4-(2-phenylethyl)benzoic acid is sourced from PubChem (CID 69331386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).