4-(methylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid

C13H18N2O5S — CID 99988466

IUPAC4-(methylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid
SMILESCNc1ccc(C(=O)O)cc1S(=O)(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C13H18N2O5S/c1-14-11-5-4-9(13(16)17)7-12(11)21(18,19)15-8-10-3-2-6-20-10/h4-5,7,10,14-15H,2-3,6,8H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeySVVRRMGWSMZTJK-JTQLQIEISA-N
MW314.36 g/mol
LogP0.88
Rot. Bonds6

About 4-(methylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid

4-(methylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid (PubChem CID 99988466) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 4-(methylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-(methylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid
PubChem CID99988466
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name4-(methylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid
SMILESCNc1ccc(C(=O)O)cc1S(=O)(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C13H18N2O5S/c1-14-11-5-4-9(13(16)17)7-12(11)21(18,19)15-8-10-3-2-6-20-10/h4-5,7,10,14-15H,2-3,6,8H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeySVVRRMGWSMZTJK-JTQLQIEISA-N
XLogP0.88
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(2R)-oxolan-2-yl]methylsulfamoyl]-4-(pentylamino)benzoic acid
CID 99979972
3-(oxolan-2-ylmethylsulfamoyl)-4-(pentylamino)benzoic acid
CID 133255526
4-(2-methoxyethylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99979861
4-(furan-2-ylmethylamino)-3-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99979922
3-(cyclopentylsulfamoyl)-4-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
CID 99978317
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
4-[[(2R)-oxolan-2-yl]methylamino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
CID 99980386
2-(tert-butylamino)-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99985396
2-(ethylamino)-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99988830
2-(ethylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid
CID 133167657
4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 2095487
3-chloro-4-(oxolan-2-ylmethylamino)benzoic acid
CID 63087283

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid?
The IUPAC name of 4-(methylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid (CID 99988466) is 4-(methylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-(methylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid?
The canonical SMILES for 4-(methylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid is CNc1ccc(C(=O)O)cc1S(=O)(=O)NC[C@@H]1CCCO1.
What is the InChIKey of 4-(methylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid?
The InChIKey is SVVRRMGWSMZTJK-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-14-11-5-4-9(13(16)17)7-12(11)21(18,19)15-8-10-3-2-6-20-10/h4-5,7,10,14-15H,2-3,6,8H2,1H3,(H,16,17)/t10-/m0/s1.
What are the key properties of 4-(methylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid?
4-(methylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid has a molecular weight of 314.36 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid is sourced from PubChem (CID 99988466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).