3-[[(1R,2R)-1-carboxylato-2-methylbutyl]sulfamoyl]-4-chlorobenzoate

C13H14ClNO6S-2 — CID 2327733

IUPAC3-[[(1R,2R)-1-carboxylato-2-methylbutyl]sulfamoyl]-4-chlorobenzoate
SMILESCC[C@@H](C)[C@@H](NS(=O)(=O)c1cc(C(=O)[O-])ccc1Cl)C(=O)[O-]
InChIInChI=1S/C13H16ClNO6S/c1-3-7(2)11(13(18)19)15-22(20,21)10-6-8(12(16)17)4-5-9(10)14/h4-7,11,15H,3H2,1-2H3,(H,16,17)(H,18,19)/p-2/t7-,11-/m1/s1
InChIKeyBFVLJADCRQKHHY-RDDDGLTNSA-L
MW347.78 g/mol
LogP-0.85
Rot. Bonds7

About 3-[[(1R,2R)-1-carboxylato-2-methylbutyl]sulfamoyl]-4-chlorobenzoate

3-[[(1R,2R)-1-carboxylato-2-methylbutyl]sulfamoyl]-4-chlorobenzoate (PubChem CID 2327733) has the molecular formula C13H14ClNO6S-2 and a molecular weight of 347.78 g/mol. Its IUPAC name is 3-[[(1R,2R)-1-carboxylato-2-methylbutyl]sulfamoyl]-4-chlorobenzoate.

Molecular Properties

Compound Name3-[[(1R,2R)-1-carboxylato-2-methylbutyl]sulfamoyl]-4-chlorobenzoate
PubChem CID2327733
Molecular FormulaC13H14ClNO6S-2
Molecular Weight347.78 g/mol
Exact Mass347.02
IUPAC Name3-[[(1R,2R)-1-carboxylato-2-methylbutyl]sulfamoyl]-4-chlorobenzoate
SMILESCC[C@@H](C)[C@@H](NS(=O)(=O)c1cc(C(=O)[O-])ccc1Cl)C(=O)[O-]
InChIInChI=1S/C13H16ClNO6S/c1-3-7(2)11(13(18)19)15-22(20,21)10-6-8(12(16)17)4-5-9(10)14/h4-7,11,15H,3H2,1-2H3,(H,16,17)(H,18,19)/p-2/t7-,11-/m1/s1
InChIKeyBFVLJADCRQKHHY-RDDDGLTNSA-L
XLogP-0.85
TPSA126.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.78
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[(1R,2R)-1-carboxylato-2-methylbutyl]sulfamoyl]-4-chlorobenzoate with MolForge

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Related Compounds

2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 105399638
(2S,3S)-2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 103862725
2-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid
CID 139021759
3-[[(1S)-1-carboxylato-2-phenylethyl]sulfamoyl]-4-chlorobenzoate
CID 2327725
3-[[(1R,2S)-1-carboxy-2-hydroxypropyl]sulfamoyl]-4-chlorobenzoic acid
CID 7745996
4-chloro-3-[(1-ethoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid
CID 61498814
4-chloro-3-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid
CID 107216345
5-[(1-carboxy-2-methylbutyl)sulfamoyl]-2-chlorobenzoic acid
CID 5120365
methyl 3-(1-aminobutan-2-ylsulfamoyl)-4-chlorobenzoate
CID 65193902
(2R,3R)-2-[(4-fluorophenyl)sulfonylamino]-3-methylpentanoate
CID 6935683
4-[4-chloro-3-(propan-2-ylsulfamoyl)phenyl]-4-oxobutanoic acid
CID 69466886
(2R,3R)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylpentanoate
CID 7448572

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2R)-1-carboxylato-2-methylbutyl]sulfamoyl]-4-chlorobenzoate?
The IUPAC name of 3-[[(1R,2R)-1-carboxylato-2-methylbutyl]sulfamoyl]-4-chlorobenzoate (CID 2327733) is 3-[[(1R,2R)-1-carboxylato-2-methylbutyl]sulfamoyl]-4-chlorobenzoate.
What is the SMILES notation for 3-[[(1R,2R)-1-carboxylato-2-methylbutyl]sulfamoyl]-4-chlorobenzoate?
The canonical SMILES for 3-[[(1R,2R)-1-carboxylato-2-methylbutyl]sulfamoyl]-4-chlorobenzoate is CC[C@@H](C)[C@@H](NS(=O)(=O)c1cc(C(=O)[O-])ccc1Cl)C(=O)[O-].
What is the InChIKey of 3-[[(1R,2R)-1-carboxylato-2-methylbutyl]sulfamoyl]-4-chlorobenzoate?
The InChIKey is BFVLJADCRQKHHY-RDDDGLTNSA-L. The full InChI is InChI=1S/C13H16ClNO6S/c1-3-7(2)11(13(18)19)15-22(20,21)10-6-8(12(16)17)4-5-9(10)14/h4-7,11,15H,3H2,1-2H3,(H,16,17)(H,18,19)/p-2/t7-,11-/m1/s1.
What are the key properties of 3-[[(1R,2R)-1-carboxylato-2-methylbutyl]sulfamoyl]-4-chlorobenzoate?
3-[[(1R,2R)-1-carboxylato-2-methylbutyl]sulfamoyl]-4-chlorobenzoate has a molecular weight of 347.78 g/mol, XLogP of -0.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2R)-1-carboxylato-2-methylbutyl]sulfamoyl]-4-chlorobenzoate is sourced from PubChem (CID 2327733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).