5-[[(1R)-1-carboxylato-2-(1H-indol-3-yl)ethyl]sulfamoyl]-2-chlorobenzoate

C18H13ClN2O6S-2 — CID 2473981

IUPAC5-[[(1R)-1-carboxylato-2-(1H-indol-3-yl)ethyl]sulfamoyl]-2-chlorobenzoate
SMILESO=C([O-])c1cc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])ccc1Cl
InChIInChI=1S/C18H15ClN2O6S/c19-14-6-5-11(8-13(14)17(22)23)28(26,27)21-16(18(24)25)7-10-9-20-15-4-2-1-3-12(10)15/h1-6,8-9,16,20-21H,7H2,(H,22,23)(H,24,25)/p-2/t16-/m1/s1
InChIKeyRKVYLJOHFQPBHQ-MRXNPFEDSA-L
MW420.83 g/mol
LogP-0.18
Rot. Bonds7

About 5-[[(1R)-1-carboxylato-2-(1H-indol-3-yl)ethyl]sulfamoyl]-2-chlorobenzoate

5-[[(1R)-1-carboxylato-2-(1H-indol-3-yl)ethyl]sulfamoyl]-2-chlorobenzoate (PubChem CID 2473981) has the molecular formula C18H13ClN2O6S-2 and a molecular weight of 420.83 g/mol. Its IUPAC name is 5-[[(1R)-1-carboxylato-2-(1H-indol-3-yl)ethyl]sulfamoyl]-2-chlorobenzoate.

Molecular Properties

Compound Name5-[[(1R)-1-carboxylato-2-(1H-indol-3-yl)ethyl]sulfamoyl]-2-chlorobenzoate
PubChem CID2473981
Molecular FormulaC18H13ClN2O6S-2
Molecular Weight420.83 g/mol
Exact Mass420.02
IUPAC Name5-[[(1R)-1-carboxylato-2-(1H-indol-3-yl)ethyl]sulfamoyl]-2-chlorobenzoate
SMILESO=C([O-])c1cc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])ccc1Cl
InChIInChI=1S/C18H15ClN2O6S/c19-14-6-5-11(8-13(14)17(22)23)28(26,27)21-16(18(24)25)7-10-9-20-15-4-2-1-3-12(10)15/h1-6,8-9,16,20-21H,7H2,(H,22,23)(H,24,25)/p-2/t16-/m1/s1
InChIKeyRKVYLJOHFQPBHQ-MRXNPFEDSA-L
XLogP-0.18
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.83
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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(2S)-3-(1H-indol-3-yl)-2-[(4-phenylphenyl)sulfonylamino]propanoic acid
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2-(benzenesulfonamido)-N-hydroxy-3-(1H-indol-3-yl)propanamide
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(2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoate
CID 7033653
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3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-1-carboxylato-2-(1H-indol-3-yl)ethyl]sulfamoyl]-2-chlorobenzoate?
The IUPAC name of 5-[[(1R)-1-carboxylato-2-(1H-indol-3-yl)ethyl]sulfamoyl]-2-chlorobenzoate (CID 2473981) is 5-[[(1R)-1-carboxylato-2-(1H-indol-3-yl)ethyl]sulfamoyl]-2-chlorobenzoate.
What is the SMILES notation for 5-[[(1R)-1-carboxylato-2-(1H-indol-3-yl)ethyl]sulfamoyl]-2-chlorobenzoate?
The canonical SMILES for 5-[[(1R)-1-carboxylato-2-(1H-indol-3-yl)ethyl]sulfamoyl]-2-chlorobenzoate is O=C([O-])c1cc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])ccc1Cl.
What is the InChIKey of 5-[[(1R)-1-carboxylato-2-(1H-indol-3-yl)ethyl]sulfamoyl]-2-chlorobenzoate?
The InChIKey is RKVYLJOHFQPBHQ-MRXNPFEDSA-L. The full InChI is InChI=1S/C18H15ClN2O6S/c19-14-6-5-11(8-13(14)17(22)23)28(26,27)21-16(18(24)25)7-10-9-20-15-4-2-1-3-12(10)15/h1-6,8-9,16,20-21H,7H2,(H,22,23)(H,24,25)/p-2/t16-/m1/s1.
What are the key properties of 5-[[(1R)-1-carboxylato-2-(1H-indol-3-yl)ethyl]sulfamoyl]-2-chlorobenzoate?
5-[[(1R)-1-carboxylato-2-(1H-indol-3-yl)ethyl]sulfamoyl]-2-chlorobenzoate has a molecular weight of 420.83 g/mol, XLogP of -0.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R)-1-carboxylato-2-(1H-indol-3-yl)ethyl]sulfamoyl]-2-chlorobenzoate is sourced from PubChem (CID 2473981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).