2-[[(2S)-butan-2-yl]amino]-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid

C16H24N2O5S — CID 99985387

IUPAC2-[[(2S)-butan-2-yl]amino]-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
SMILESCC[C@H](C)Nc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1C(=O)O
InChIInChI=1S/C16H24N2O5S/c1-3-11(2)18-15-7-6-13(9-14(15)16(19)20)24(21,22)17-10-12-5-4-8-23-12/h6-7,9,11-12,17-18H,3-5,8,10H2,1-2H3,(H,19,20)/t11-,12+/m0/s1
InChIKeyJZZCBCJCKRMGHI-NWDGAFQWSA-N
MW356.44 g/mol
LogP2.05
Rot. Bonds8

About 2-[[(2S)-butan-2-yl]amino]-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid

2-[[(2S)-butan-2-yl]amino]-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid (PubChem CID 99985387) has the molecular formula C16H24N2O5S and a molecular weight of 356.44 g/mol. Its IUPAC name is 2-[[(2S)-butan-2-yl]amino]-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[(2S)-butan-2-yl]amino]-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
PubChem CID99985387
Molecular FormulaC16H24N2O5S
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC Name2-[[(2S)-butan-2-yl]amino]-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
SMILESCC[C@H](C)Nc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1C(=O)O
InChIInChI=1S/C16H24N2O5S/c1-3-11(2)18-15-7-6-13(9-14(15)16(19)20)24(21,22)17-10-12-5-4-8-23-12/h6-7,9,11-12,17-18H,3-5,8,10H2,1-2H3,(H,19,20)/t11-,12+/m0/s1
InChIKeyJZZCBCJCKRMGHI-NWDGAFQWSA-N
XLogP2.05
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[(2S)-butan-2-yl]amino]-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid with MolForge

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Related Compounds

5-[[(2S)-oxolan-2-yl]methylsulfamoyl]-2-[[(2S)-pentan-2-yl]amino]benzoic acid
CID 99985657
2-(1-methoxypropan-2-ylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid
CID 133144403
2-[[(2R)-1-methoxypropan-2-yl]amino]-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99985676
2-(ethylamino)-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99988830
2-(ethylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid
CID 133167657
2-(tert-butylamino)-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99985396
2-methyl-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid
CID 43081600
5-(3-methylbutylsulfamoyl)-2-[[(2R)-oxolan-2-yl]methylamino]benzoic acid
CID 99986424
2-(3-methoxypropylamino)-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99985482
2-[[(2R)-butan-2-yl]amino]-5-(2-methylpropylsulfamoyl)benzoic acid
CID 99982018
2-[[(2S)-oxolan-2-yl]methylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
CID 99986124
2-[[(2S)-butan-2-yl]amino]-5-(propylsulfamoyl)benzoic acid
CID 99981585

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-butan-2-yl]amino]-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid?
The IUPAC name of 2-[[(2S)-butan-2-yl]amino]-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid (CID 99985387) is 2-[[(2S)-butan-2-yl]amino]-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-[[(2S)-butan-2-yl]amino]-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid?
The canonical SMILES for 2-[[(2S)-butan-2-yl]amino]-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid is CC[C@H](C)Nc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1C(=O)O.
What is the InChIKey of 2-[[(2S)-butan-2-yl]amino]-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid?
The InChIKey is JZZCBCJCKRMGHI-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H24N2O5S/c1-3-11(2)18-15-7-6-13(9-14(15)16(19)20)24(21,22)17-10-12-5-4-8-23-12/h6-7,9,11-12,17-18H,3-5,8,10H2,1-2H3,(H,19,20)/t11-,12+/m0/s1.
What are the key properties of 2-[[(2S)-butan-2-yl]amino]-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid?
2-[[(2S)-butan-2-yl]amino]-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid has a molecular weight of 356.44 g/mol, XLogP of 2.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-butan-2-yl]amino]-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid is sourced from PubChem (CID 99985387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).