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

C15H22N2O6S — CID 99979861

IUPAC4-(2-methoxyethylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid
SMILESCOCCNc1ccc(C(=O)O)cc1S(=O)(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C15H22N2O6S/c1-22-8-6-16-13-5-4-11(15(18)19)9-14(13)24(20,21)17-10-12-3-2-7-23-12/h4-5,9,12,16-17H,2-3,6-8,10H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyQNOGVTIRDSJCPI-LBPRGKRZSA-N
MW358.42 g/mol
LogP0.90
Rot. Bonds9

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

4-(2-methoxyethylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid (PubChem CID 99979861) has the molecular formula C15H22N2O6S and a molecular weight of 358.42 g/mol. Its IUPAC name is 4-(2-methoxyethylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-(2-methoxyethylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid
PubChem CID99979861
Molecular FormulaC15H22N2O6S
Molecular Weight358.42 g/mol
Exact Mass358.12
IUPAC Name4-(2-methoxyethylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid
SMILESCOCCNc1ccc(C(=O)O)cc1S(=O)(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C15H22N2O6S/c1-22-8-6-16-13-5-4-11(15(18)19)9-14(13)24(20,21)17-10-12-3-2-7-23-12/h4-5,9,12,16-17H,2-3,6-8,10H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyQNOGVTIRDSJCPI-LBPRGKRZSA-N
XLogP0.90
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-(methylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99988466
4-[[(2R)-oxolan-2-yl]methylamino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
CID 99980386
2-(3-methoxypropylamino)-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99985482
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-(2-methoxyethylamino)-3-(3-methylbutylsulfamoyl)benzoic acid
CID 99980659
4-(3-ethoxypropylamino)-3-(2-methoxyethylsulfamoyl)benzoic acid
CID 99978870
3-(furan-2-ylmethylsulfamoyl)-4-(2-methoxyethylamino)benzoic acid
CID 99979694
3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methoxyethylamino)benzoic acid
CID 99978528
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid?
The IUPAC name of 4-(2-methoxyethylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid (CID 99979861) is 4-(2-methoxyethylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-(2-methoxyethylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid?
The canonical SMILES for 4-(2-methoxyethylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid is COCCNc1ccc(C(=O)O)cc1S(=O)(=O)NC[C@@H]1CCCO1.
What is the InChIKey of 4-(2-methoxyethylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid?
The InChIKey is QNOGVTIRDSJCPI-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N2O6S/c1-22-8-6-16-13-5-4-11(15(18)19)9-14(13)24(20,21)17-10-12-3-2-7-23-12/h4-5,9,12,16-17H,2-3,6-8,10H2,1H3,(H,18,19)/t12-/m0/s1.
What are the key properties of 4-(2-methoxyethylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid?
4-(2-methoxyethylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid has a molecular weight of 358.42 g/mol, XLogP of 0.90, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid is sourced from PubChem (CID 99979861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).