3-[[2-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetyl]amino]propanoic acid

C20H21ClN2O5S — CID 14883964

IUPAC3-[[2-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)Cc1ccc2c(c1)CC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C20H21ClN2O5S/c21-16-3-5-18(6-4-16)29(27,28)23-17-11-14-2-1-13(9-15(14)12-17)10-19(24)22-8-7-20(25)26/h1-6,9,17,23H,7-8,10-12H2,(H,22,24)(H,25,26)
InChIKeyGJGJKTTWAJJBFM-UHFFFAOYSA-N
MW436.92 g/mol
LogP1.92
Rot. Bonds8

About 3-[[2-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetyl]amino]propanoic acid

3-[[2-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetyl]amino]propanoic acid (PubChem CID 14883964) has the molecular formula C20H21ClN2O5S and a molecular weight of 436.92 g/mol. Its IUPAC name is 3-[[2-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetyl]amino]propanoic acid
PubChem CID14883964
Molecular FormulaC20H21ClN2O5S
Molecular Weight436.92 g/mol
Exact Mass436.09
IUPAC Name3-[[2-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)Cc1ccc2c(c1)CC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C20H21ClN2O5S/c21-16-3-5-18(6-4-16)29(27,28)23-17-11-14-2-1-13(9-15(14)12-17)10-19(24)22-8-7-20(25)26/h1-6,9,17,23H,7-8,10-12H2,(H,22,24)(H,25,26)
InChIKeyGJGJKTTWAJJBFM-UHFFFAOYSA-N
XLogP1.92
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[2-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoic acid
CID 15078407
sodium 4-[[2-[6-[(4-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetyl]amino]butanoate
CID 67937538
4-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid
CID 3087365
2-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetic acid
CID 14071542
sodium 3-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoate
CID 23685652
methyl 4-[[2-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetyl]amino]butanoate
CID 14883948
sodium;2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]acetic acid;hydride
CID 173388664
sodium 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]acetyl]amino]butanoate
CID 23712405
3-[acetyl-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]propanoate
CID 19776949
3-[7-[(4-chlorophenyl)sulfonylamino]-4-(3-methoxy-3-oxopropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid
CID 18614869
3-[6-[(4-chlorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid
CID 10254784
2-[4-[(4-chlorophenyl)sulfonylamino]-3,4-dihydro-2H-chromen-7-yl]acetic acid
CID 19840494

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetyl]amino]propanoic acid (CID 14883964) is 3-[[2-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetyl]amino]propanoic acid is O=C(O)CCNC(=O)Cc1ccc2c(c1)CC(NS(=O)(=O)c1ccc(Cl)cc1)C2.
What is the InChIKey of 3-[[2-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetyl]amino]propanoic acid?
The InChIKey is GJGJKTTWAJJBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5S/c21-16-3-5-18(6-4-16)29(27,28)23-17-11-14-2-1-13(9-15(14)12-17)10-19(24)22-8-7-20(25)26/h1-6,9,17,23H,7-8,10-12H2,(H,22,24)(H,25,26).
What are the key properties of 3-[[2-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetyl]amino]propanoic acid?
3-[[2-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetyl]amino]propanoic acid has a molecular weight of 436.92 g/mol, XLogP of 1.92, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 14883964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).