3-(butylamino)-4-(1-pyrrolidin-1-ylethyl)-5-sulfamoylbenzoic acid

C17H27N3O4S — CID 123278315

IUPAC3-(butylamino)-4-(1-pyrrolidin-1-ylethyl)-5-sulfamoylbenzoic acid
SMILESCCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1C(C)N1CCCC1
InChIInChI=1S/C17H27N3O4S/c1-3-4-7-19-14-10-13(17(21)22)11-15(25(18,23)24)16(14)12(2)20-8-5-6-9-20/h10-12,19H,3-9H2,1-2H3,(H,21,22)(H2,18,23,24)
InChIKeyQENZJXDIIFALQX-UHFFFAOYSA-N
MW369.49 g/mol
LogP2.40
Rot. Bonds8

About 3-(butylamino)-4-(1-pyrrolidin-1-ylethyl)-5-sulfamoylbenzoic acid

3-(butylamino)-4-(1-pyrrolidin-1-ylethyl)-5-sulfamoylbenzoic acid (PubChem CID 123278315) has the molecular formula C17H27N3O4S and a molecular weight of 369.49 g/mol. Its IUPAC name is 3-(butylamino)-4-(1-pyrrolidin-1-ylethyl)-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name3-(butylamino)-4-(1-pyrrolidin-1-ylethyl)-5-sulfamoylbenzoic acid
PubChem CID123278315
Molecular FormulaC17H27N3O4S
Molecular Weight369.49 g/mol
Exact Mass369.17
IUPAC Name3-(butylamino)-4-(1-pyrrolidin-1-ylethyl)-5-sulfamoylbenzoic acid
SMILESCCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1C(C)N1CCCC1
InChIInChI=1S/C17H27N3O4S/c1-3-4-7-19-14-10-13(17(21)22)11-15(25(18,23)24)16(14)12(2)20-8-5-6-9-20/h10-12,19H,3-9H2,1-2H3,(H,21,22)(H2,18,23,24)
InChIKeyQENZJXDIIFALQX-UHFFFAOYSA-N
XLogP2.40
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.40
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

CID 131864336
CID 131864336
4-(butylamino)-3-(2-methylpropylsulfamoyl)benzoic acid
CID 99977684
3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;1-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 158690577
3-(butylamino)-4-pyridin-3-yl-5-sulfamoylbenzoic acid
CID 56651678
3-(butylamino)-5-(2,2-dimethylpropanoyl)-2-phenoxybenzenesulfonamide
CID 157245988
4-butoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 21312161
4-(4-acetamidophenyl)sulfanyl-3-(butylamino)-5-(butylsulfamoyl)benzoic acid
CID 54126433
3-(butylamino)-5-(methylaminosulfonimidoyl)-4-phenoxybenzoic acid
CID 171513009
4-chloro-3-(ethylamino)-5-sulfamoylbenzoic acid
CID 66729272
3-(butylsulfamoyl)-4-(cyclohexylamino)benzoic acid
CID 99977589
methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 16657174
(1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155795919

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-4-(1-pyrrolidin-1-ylethyl)-5-sulfamoylbenzoic acid?
The IUPAC name of 3-(butylamino)-4-(1-pyrrolidin-1-ylethyl)-5-sulfamoylbenzoic acid (CID 123278315) is 3-(butylamino)-4-(1-pyrrolidin-1-ylethyl)-5-sulfamoylbenzoic acid.
What is the SMILES notation for 3-(butylamino)-4-(1-pyrrolidin-1-ylethyl)-5-sulfamoylbenzoic acid?
The canonical SMILES for 3-(butylamino)-4-(1-pyrrolidin-1-ylethyl)-5-sulfamoylbenzoic acid is CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1C(C)N1CCCC1.
What is the InChIKey of 3-(butylamino)-4-(1-pyrrolidin-1-ylethyl)-5-sulfamoylbenzoic acid?
The InChIKey is QENZJXDIIFALQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4S/c1-3-4-7-19-14-10-13(17(21)22)11-15(25(18,23)24)16(14)12(2)20-8-5-6-9-20/h10-12,19H,3-9H2,1-2H3,(H,21,22)(H2,18,23,24).
What are the key properties of 3-(butylamino)-4-(1-pyrrolidin-1-ylethyl)-5-sulfamoylbenzoic acid?
3-(butylamino)-4-(1-pyrrolidin-1-ylethyl)-5-sulfamoylbenzoic acid has a molecular weight of 369.49 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-4-(1-pyrrolidin-1-ylethyl)-5-sulfamoylbenzoic acid is sourced from PubChem (CID 123278315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).