2-[[(2R)-1-methoxypropan-2-yl]amino]-5-(pentylsulfamoyl)benzoic acid

C16H26N2O5S — CID 99986315

IUPAC2-[[(2R)-1-methoxypropan-2-yl]amino]-5-(pentylsulfamoyl)benzoic acid
SMILESCCCCCNS(=O)(=O)c1ccc(N[C@H](C)COC)c(C(=O)O)c1
InChIInChI=1S/C16H26N2O5S/c1-4-5-6-9-17-24(21,22)13-7-8-15(14(10-13)16(19)20)18-12(2)11-23-3/h7-8,10,12,17-18H,4-6,9,11H2,1-3H3,(H,19,20)/t12-/m1/s1
InChIKeyADSOKEOMCNNZFH-GFCCVEGCSA-N
MW358.46 g/mol
LogP2.30
Rot. Bonds11

About 2-[[(2R)-1-methoxypropan-2-yl]amino]-5-(pentylsulfamoyl)benzoic acid

2-[[(2R)-1-methoxypropan-2-yl]amino]-5-(pentylsulfamoyl)benzoic acid (PubChem CID 99986315) has the molecular formula C16H26N2O5S and a molecular weight of 358.46 g/mol. Its IUPAC name is 2-[[(2R)-1-methoxypropan-2-yl]amino]-5-(pentylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-[[(2R)-1-methoxypropan-2-yl]amino]-5-(pentylsulfamoyl)benzoic acid
PubChem CID99986315
Molecular FormulaC16H26N2O5S
Molecular Weight358.46 g/mol
Exact Mass358.16
IUPAC Name2-[[(2R)-1-methoxypropan-2-yl]amino]-5-(pentylsulfamoyl)benzoic acid
SMILESCCCCCNS(=O)(=O)c1ccc(N[C@H](C)COC)c(C(=O)O)c1
InChIInChI=1S/C16H26N2O5S/c1-4-5-6-9-17-24(21,22)13-7-8-15(14(10-13)16(19)20)18-12(2)11-23-3/h7-8,10,12,17-18H,4-6,9,11H2,1-3H3,(H,19,20)/t12-/m1/s1
InChIKeyADSOKEOMCNNZFH-GFCCVEGCSA-N
XLogP2.30
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.30
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

2-(pentan-2-ylamino)-5-(pentylsulfamoyl)benzoic acid
CID 132653822
2-(1-methoxypropan-2-ylamino)-5-(2-phenylethylsulfamoyl)benzoic acid
CID 132659590
2-[[(2R)-1-methoxypropan-2-yl]amino]-5-(2-phenylethylsulfamoyl)benzoic acid
CID 99984785
5-(butylsulfamoyl)-2-(propan-2-ylamino)benzoic acid
CID 99981853
2-[[(2S)-butan-2-yl]amino]-5-(propylsulfamoyl)benzoic acid
CID 99981585
2-[[(2R)-1-methoxypropan-2-yl]amino]-5-(prop-2-enylsulfamoyl)benzoic acid
CID 99982781
5-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]-2-[[(2R)-pentan-2-yl]amino]benzoic acid
CID 99987086
2-(2-methylpropylamino)-5-(pentylsulfamoyl)benzoic acid
CID 99986187
3-(butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652547
5-(3-hydroxypropylsulfamoyl)-2-(pentylamino)benzoic acid
CID 99983760
2-(3-methoxypropylamino)-5-(3-methoxypropylsulfamoyl)benzoic acid
CID 99984062
2-[[(2R)-butan-2-yl]amino]-5-(2-methylpropylsulfamoyl)benzoic acid
CID 99982018

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-methoxypropan-2-yl]amino]-5-(pentylsulfamoyl)benzoic acid?
The IUPAC name of 2-[[(2R)-1-methoxypropan-2-yl]amino]-5-(pentylsulfamoyl)benzoic acid (CID 99986315) is 2-[[(2R)-1-methoxypropan-2-yl]amino]-5-(pentylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-[[(2R)-1-methoxypropan-2-yl]amino]-5-(pentylsulfamoyl)benzoic acid?
The canonical SMILES for 2-[[(2R)-1-methoxypropan-2-yl]amino]-5-(pentylsulfamoyl)benzoic acid is CCCCCNS(=O)(=O)c1ccc(N[C@H](C)COC)c(C(=O)O)c1.
What is the InChIKey of 2-[[(2R)-1-methoxypropan-2-yl]amino]-5-(pentylsulfamoyl)benzoic acid?
The InChIKey is ADSOKEOMCNNZFH-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H26N2O5S/c1-4-5-6-9-17-24(21,22)13-7-8-15(14(10-13)16(19)20)18-12(2)11-23-3/h7-8,10,12,17-18H,4-6,9,11H2,1-3H3,(H,19,20)/t12-/m1/s1.
What are the key properties of 2-[[(2R)-1-methoxypropan-2-yl]amino]-5-(pentylsulfamoyl)benzoic acid?
2-[[(2R)-1-methoxypropan-2-yl]amino]-5-(pentylsulfamoyl)benzoic acid has a molecular weight of 358.46 g/mol, XLogP of 2.30, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-methoxypropan-2-yl]amino]-5-(pentylsulfamoyl)benzoic acid is sourced from PubChem (CID 99986315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).