3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine;hydrochloride

C36H42ClN3O5S — CID 67699196

IUPAC3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine;hydrochloride
SMILESCCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1.CNCCCC1c2ccccc2C=Cc2ccccc21.Cl
InChIInChI=1S/C19H21N.C17H20N2O5S.ClH/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19;1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13;/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3;4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23);1H
InChIKeyMYCFNKWMUHXYEP-UHFFFAOYSA-N
MW664.27 g/mol
LogP7.76
Rot. Bonds12

About 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine;hydrochloride

3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine;hydrochloride (PubChem CID 67699196) has the molecular formula C36H42ClN3O5S and a molecular weight of 664.27 g/mol. Its IUPAC name is 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine;hydrochloride
PubChem CID67699196
Molecular FormulaC36H42ClN3O5S
Molecular Weight664.27 g/mol
Exact Mass663.25
IUPAC Name3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine;hydrochloride
SMILESCCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1.CNCCCC1c2ccccc2C=Cc2ccccc21.Cl
InChIInChI=1S/C19H21N.C17H20N2O5S.ClH/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19;1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13;/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3;4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23);1H
InChIKeyMYCFNKWMUHXYEP-UHFFFAOYSA-N
XLogP7.76
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.27
LogP ≤ 57.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine;hydrochloride with MolForge

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Related Compounds

CID 131864336
CID 131864336
3-(butylamino)-5-(2,2-dimethylpropanoyl)-2-phenoxybenzenesulfonamide
CID 157245988
methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 16657174
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)-N-ethyl-4-phenoxy-5-sulfamoylbenzamide
CID 46853783
3-(butylamino)-5-(methylaminosulfonimidoyl)-4-phenoxybenzoic acid
CID 171513009
3-(butylamino)-5-(tert-butylsulfamoyl)-4-phenoxybenzoic acid
CID 167435450
trimethylsilyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 91697068
(2-amino-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155796055
O-amino 3-(butylamino)-4-phenoxy-5-sulfamoylbenzenecarbothioate
CID 163692324
acetyloxymethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 151975875
3-(2-methoxyethylamino)-4-phenoxy-5-sulfamoylbenzoic acid
CID 21499028

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine;hydrochloride?
The IUPAC name of 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine;hydrochloride (CID 67699196) is 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine;hydrochloride.
What is the SMILES notation for 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine;hydrochloride?
The canonical SMILES for 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine;hydrochloride is CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1.CNCCCC1c2ccccc2C=Cc2ccccc21.Cl.
What is the InChIKey of 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine;hydrochloride?
The InChIKey is MYCFNKWMUHXYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N.C17H20N2O5S.ClH/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19;1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13;/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3;4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23);1H.
What are the key properties of 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine;hydrochloride?
3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine;hydrochloride has a molecular weight of 664.27 g/mol, XLogP of 7.76, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine;hydrochloride is sourced from PubChem (CID 67699196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).