2-[3-[benzenesulfonyl(phenyl)methyl]-6-cyano-2-methylindolizin-1-yl]acetic acid

C25H20N2O4S — CID 68860343

IUPAC2-[3-[benzenesulfonyl(phenyl)methyl]-6-cyano-2-methylindolizin-1-yl]acetic acid
SMILESCc1c(CC(=O)O)c2ccc(C#N)cn2c1C(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H20N2O4S/c1-17-21(14-23(28)29)22-13-12-18(15-26)16-27(22)24(17)25(19-8-4-2-5-9-19)32(30,31)20-10-6-3-7-11-20/h2-13,16,25H,14H2,1H3,(H,28,29)
InChIKeyZGLFTRRSUBZRAE-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.31
Rot. Bonds6

About 2-[3-[benzenesulfonyl(phenyl)methyl]-6-cyano-2-methylindolizin-1-yl]acetic acid

2-[3-[benzenesulfonyl(phenyl)methyl]-6-cyano-2-methylindolizin-1-yl]acetic acid (PubChem CID 68860343) has the molecular formula C25H20N2O4S and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-[3-[benzenesulfonyl(phenyl)methyl]-6-cyano-2-methylindolizin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[benzenesulfonyl(phenyl)methyl]-6-cyano-2-methylindolizin-1-yl]acetic acid
PubChem CID68860343
Molecular FormulaC25H20N2O4S
Molecular Weight444.51 g/mol
Exact Mass444.11
IUPAC Name2-[3-[benzenesulfonyl(phenyl)methyl]-6-cyano-2-methylindolizin-1-yl]acetic acid
SMILESCc1c(CC(=O)O)c2ccc(C#N)cn2c1C(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H20N2O4S/c1-17-21(14-23(28)29)22-13-12-18(15-26)16-27(22)24(17)25(19-8-4-2-5-9-19)32(30,31)20-10-6-3-7-11-20/h2-13,16,25H,14H2,1H3,(H,28,29)
InChIKeyZGLFTRRSUBZRAE-UHFFFAOYSA-N
XLogP4.31
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[benzenesulfonyl(1H-pyrrol-2-yl)methyl]-6-cyano-2-methylindolizin-1-yl]acetic acid
CID 69031846
ethyl 2-[3-[(2-chlorophenyl)sulfonyl-(1H-pyrrol-2-yl)methyl]-6-cyano-2-methylindolizin-1-yl]acetate
CID 68857016
2-[1-(4-chlorophenyl)sulfonyl-5-cyano-2-methylindol-3-yl]acetic acid
CID 11338250
4-[1-(benzenesulfonyl)-3-ethyl-2-hydroxypent-4-ynyl]benzonitrile
CID 89119053
3-[benzenesulfonyl(methylsulfanyl)methyl]benzonitrile
CID 10968696
ethyl (3S,4R)-4-(benzenesulfonyl)-4-cyano-2,2-diethoxy-3-phenylbutanoate
CID 40733935
ethyl 2-[6-cyano-3-[[2-(4-fluorophenoxy)phenyl]methyl]-2-methylindolizin-1-yl]acetate
CID 68858700
ethyl 2-[6-cyano-2-methyl-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfanylindolizin-1-yl]acetate
CID 68588006
1-benzhydrylsulfonylpropan-2-one
CID 21035141
methyl 2-[(4-cyanophenyl)sulfonylamino]-2-phenylacetate
CID 3861560
4-[(E)-1-(benzenesulfonyl)pent-3-enyl]benzonitrile
CID 100939626
2-[(S)-(4-methylphenyl)sulfonyl-phenylmethyl]phenol
CID 177473349

Frequently Asked Questions

What is the IUPAC name of 2-[3-[benzenesulfonyl(phenyl)methyl]-6-cyano-2-methylindolizin-1-yl]acetic acid?
The IUPAC name of 2-[3-[benzenesulfonyl(phenyl)methyl]-6-cyano-2-methylindolizin-1-yl]acetic acid (CID 68860343) is 2-[3-[benzenesulfonyl(phenyl)methyl]-6-cyano-2-methylindolizin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[benzenesulfonyl(phenyl)methyl]-6-cyano-2-methylindolizin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[benzenesulfonyl(phenyl)methyl]-6-cyano-2-methylindolizin-1-yl]acetic acid is Cc1c(CC(=O)O)c2ccc(C#N)cn2c1C(c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[3-[benzenesulfonyl(phenyl)methyl]-6-cyano-2-methylindolizin-1-yl]acetic acid?
The InChIKey is ZGLFTRRSUBZRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4S/c1-17-21(14-23(28)29)22-13-12-18(15-26)16-27(22)24(17)25(19-8-4-2-5-9-19)32(30,31)20-10-6-3-7-11-20/h2-13,16,25H,14H2,1H3,(H,28,29).
What are the key properties of 2-[3-[benzenesulfonyl(phenyl)methyl]-6-cyano-2-methylindolizin-1-yl]acetic acid?
2-[3-[benzenesulfonyl(phenyl)methyl]-6-cyano-2-methylindolizin-1-yl]acetic acid has a molecular weight of 444.51 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[benzenesulfonyl(phenyl)methyl]-6-cyano-2-methylindolizin-1-yl]acetic acid is sourced from PubChem (CID 68860343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).