2-(3-ethoxypropylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid

C16H26N2O6S — CID 99987044

IUPAC2-(3-ethoxypropylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid
SMILESCCOCCCNc1ccc(S(=O)(=O)N[C@@H](C)COC)cc1C(=O)O
InChIInChI=1S/C16H26N2O6S/c1-4-24-9-5-8-17-15-7-6-13(10-14(15)16(19)20)25(21,22)18-12(2)11-23-3/h6-7,10,12,17-18H,4-5,8-9,11H2,1-3H3,(H,19,20)/t12-/m0/s1
InChIKeyXTAYJODTTDQYPN-LBPRGKRZSA-N
MW374.46 g/mol
LogP1.54
Rot. Bonds12

About 2-(3-ethoxypropylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid

2-(3-ethoxypropylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid (PubChem CID 99987044) has the molecular formula C16H26N2O6S and a molecular weight of 374.46 g/mol. Its IUPAC name is 2-(3-ethoxypropylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-(3-ethoxypropylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid
PubChem CID99987044
Molecular FormulaC16H26N2O6S
Molecular Weight374.46 g/mol
Exact Mass374.15
IUPAC Name2-(3-ethoxypropylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid
SMILESCCOCCCNc1ccc(S(=O)(=O)N[C@@H](C)COC)cc1C(=O)O
InChIInChI=1S/C16H26N2O6S/c1-4-24-9-5-8-17-15-7-6-13(10-14(15)16(19)20)25(21,22)18-12(2)11-23-3/h6-7,10,12,17-18H,4-5,8-9,11H2,1-3H3,(H,19,20)/t12-/m0/s1
InChIKeyXTAYJODTTDQYPN-LBPRGKRZSA-N
XLogP1.54
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 51.54
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

2-(3-ethoxypropylamino)-5-(propan-2-ylsulfamoyl)benzoic acid
CID 99981822
2-(2-methoxyethylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid
CID 99986909
2-(ethylamino)-5-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid
CID 99988329
2-(3-ethoxypropylamino)-5-(2-methylpropylsulfamoyl)benzoic acid
CID 99982109
5-[[(2S)-butan-2-yl]sulfamoyl]-2-(3-propan-2-yloxypropylamino)benzoic acid
CID 99982395
5-[[(2R)-butan-2-yl]sulfamoyl]-2-(butylamino)benzoic acid
CID 99982166
5-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]-2-[[(2R)-pentan-2-yl]amino]benzoic acid
CID 99987086
2-(3-ethoxypropylamino)-5-(prop-2-enylsulfamoyl)benzoic acid
CID 99982757
2-(butylamino)-5-(propan-2-ylsulfamoyl)benzoic acid
CID 99981727
2-(3-methoxypropylamino)-5-(3-methoxypropylsulfamoyl)benzoic acid
CID 99984062
2-(2-hydroxyethylamino)-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 132651451
2-(2-methoxyethylamino)-5-(3-methoxypropylsulfamoyl)benzoic acid
CID 99984056

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid?
The IUPAC name of 2-(3-ethoxypropylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid (CID 99987044) is 2-(3-ethoxypropylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 2-(3-ethoxypropylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 2-(3-ethoxypropylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid is CCOCCCNc1ccc(S(=O)(=O)N[C@@H](C)COC)cc1C(=O)O.
What is the InChIKey of 2-(3-ethoxypropylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid?
The InChIKey is XTAYJODTTDQYPN-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H26N2O6S/c1-4-24-9-5-8-17-15-7-6-13(10-14(15)16(19)20)25(21,22)18-12(2)11-23-3/h6-7,10,12,17-18H,4-5,8-9,11H2,1-3H3,(H,19,20)/t12-/m0/s1.
What are the key properties of 2-(3-ethoxypropylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid?
2-(3-ethoxypropylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid has a molecular weight of 374.46 g/mol, XLogP of 1.54, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 99987044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).