3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid

C17H20N2O5S — CID 2471

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IUPAC3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid
SMILESCCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)
InChIKeyMAEIEVLCKWDQJH-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.04
Rot. Bonds8

About 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid

3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid (PubChem CID 2471) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid
PubChem CID2471
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid
SMILESCCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)
InChIKeyMAEIEVLCKWDQJH-UHFFFAOYSA-N
XLogP3.04
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.04
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

Piretanide
CID 4849
4-Methoxy-3-[(4-piperidin-1-ylphenyl)sulfamoyl]benzoic acid
CID 2386064
2-(3-(4-(Ethylcarbamoyl)-2-(4-methylphenylsulfonamido)phenoxy)phenyl)acetic acid
CID 45486052
Methyl 4-[2-amino-4-(piperidine-1-sulfonyl)phenoxy]benzoate
CID 3368161
3-(Aminosulfonyl)-5-nitro-4-phenoxybenzoic acid
CID 119926
3-Amino-4-phenoxy-5-sulfamoylbenzoic acid
CID 119927
3-[(4-Methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 1310240
Methyl 4-[2-[(2-methoxy-2-oxoethyl)amino]-4-piperidin-1-ylsulfonylphenoxy]benzoate
CID 16328299
2-(3-(4-(Ethylcarbamoyl)-2-(phenylsulfonamido)phenoxy)phenyl)acetic acid
CID 45486094
Methyl 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate
CID 53257408
4-Methoxy-3-[[3-[(2-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid
CID 3920847
4-Methoxy-3-[[[5-methyl-2-(1-piperidinyl)phenyl]amino]sulfonyl]benzoic acid
CID 73437636

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid?
The IUPAC name of 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid (CID 2471) is 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid.
What is the SMILES notation for 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid?
The canonical SMILES for 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid is CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid?
The InChIKey is MAEIEVLCKWDQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23).
What are the key properties of 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid?
3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid has a molecular weight of 364.42 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid is sourced from PubChem (CID 2471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).