3-[[(2R)-oxolan-2-yl]methylsulfamoyl]-4-(pentylamino)benzoic acid

C17H26N2O5S — CID 99979972

IUPAC3-[[(2R)-oxolan-2-yl]methylsulfamoyl]-4-(pentylamino)benzoic acid
SMILESCCCCCNc1ccc(C(=O)O)cc1S(=O)(=O)NC[C@H]1CCCO1
InChIInChI=1S/C17H26N2O5S/c1-2-3-4-9-18-15-8-7-13(17(20)21)11-16(15)25(22,23)19-12-14-6-5-10-24-14/h7-8,11,14,18-19H,2-6,9-10,12H2,1H3,(H,20,21)/t14-/m1/s1
InChIKeyAGNXEKCULYRLBY-CQSZACIVSA-N
MW370.47 g/mol
LogP2.44
Rot. Bonds10

About 3-[[(2R)-oxolan-2-yl]methylsulfamoyl]-4-(pentylamino)benzoic acid

3-[[(2R)-oxolan-2-yl]methylsulfamoyl]-4-(pentylamino)benzoic acid (PubChem CID 99979972) has the molecular formula C17H26N2O5S and a molecular weight of 370.47 g/mol. Its IUPAC name is 3-[[(2R)-oxolan-2-yl]methylsulfamoyl]-4-(pentylamino)benzoic acid.

Molecular Properties

Compound Name3-[[(2R)-oxolan-2-yl]methylsulfamoyl]-4-(pentylamino)benzoic acid
PubChem CID99979972
Molecular FormulaC17H26N2O5S
Molecular Weight370.47 g/mol
Exact Mass370.16
IUPAC Name3-[[(2R)-oxolan-2-yl]methylsulfamoyl]-4-(pentylamino)benzoic acid
SMILESCCCCCNc1ccc(C(=O)O)cc1S(=O)(=O)NC[C@H]1CCCO1
InChIInChI=1S/C17H26N2O5S/c1-2-3-4-9-18-15-8-7-13(17(20)21)11-16(15)25(22,23)19-12-14-6-5-10-24-14/h7-8,11,14,18-19H,2-6,9-10,12H2,1H3,(H,20,21)/t14-/m1/s1
InChIKeyAGNXEKCULYRLBY-CQSZACIVSA-N
XLogP2.44
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(oxolan-2-ylmethylsulfamoyl)-4-(pentylamino)benzoic acid
CID 133255526
4-(2-methoxyethylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99979861
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
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
N-hexyl-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 51339257
4-(butylamino)-3-(2-methylpropylsulfamoyl)benzoic acid
CID 99977684
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
3-ethylsulfonyl-4-(hexylamino)benzoic acid
CID 165109851
2-(3-methoxypropylamino)-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99985482
2-(ethylamino)-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99988830

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-oxolan-2-yl]methylsulfamoyl]-4-(pentylamino)benzoic acid?
The IUPAC name of 3-[[(2R)-oxolan-2-yl]methylsulfamoyl]-4-(pentylamino)benzoic acid (CID 99979972) is 3-[[(2R)-oxolan-2-yl]methylsulfamoyl]-4-(pentylamino)benzoic acid.
What is the SMILES notation for 3-[[(2R)-oxolan-2-yl]methylsulfamoyl]-4-(pentylamino)benzoic acid?
The canonical SMILES for 3-[[(2R)-oxolan-2-yl]methylsulfamoyl]-4-(pentylamino)benzoic acid is CCCCCNc1ccc(C(=O)O)cc1S(=O)(=O)NC[C@H]1CCCO1.
What is the InChIKey of 3-[[(2R)-oxolan-2-yl]methylsulfamoyl]-4-(pentylamino)benzoic acid?
The InChIKey is AGNXEKCULYRLBY-CQSZACIVSA-N. The full InChI is InChI=1S/C17H26N2O5S/c1-2-3-4-9-18-15-8-7-13(17(20)21)11-16(15)25(22,23)19-12-14-6-5-10-24-14/h7-8,11,14,18-19H,2-6,9-10,12H2,1H3,(H,20,21)/t14-/m1/s1.
What are the key properties of 3-[[(2R)-oxolan-2-yl]methylsulfamoyl]-4-(pentylamino)benzoic acid?
3-[[(2R)-oxolan-2-yl]methylsulfamoyl]-4-(pentylamino)benzoic acid has a molecular weight of 370.47 g/mol, XLogP of 2.44, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-oxolan-2-yl]methylsulfamoyl]-4-(pentylamino)benzoic acid is sourced from PubChem (CID 99979972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).