CID 131864336

C17H20N2NaO5S — CID 131864336

IUPAC—
SMILESCCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1.[Na]
InChIInChI=1S/C17H20N2O5S.Na/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);
InChIKeyIBXLSIRRIZHRAD-UHFFFAOYSA-N
MW387.41 g/mol
LogP2.66
Rot. Bonds8

About CID 131864336

CID 131864336 (PubChem CID 131864336) has the molecular formula C17H20N2NaO5S and a molecular weight of 387.41 g/mol.

Molecular Properties

Compound NameCID 131864336
PubChem CID131864336
Molecular FormulaC17H20N2NaO5S
Molecular Weight387.41 g/mol
Exact Mass387.10
IUPAC Name—
SMILESCCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1.[Na]
InChIInChI=1S/C17H20N2O5S.Na/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);
InChIKeyIBXLSIRRIZHRAD-UHFFFAOYSA-N
XLogP2.66
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 52.66
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

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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-(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
3-(butylamino)-5-(diethylsulfamoyl)-4-phenoxybenzoic acid
CID 58033467
3-(butylamino)-5-(methylaminosulfonimidoyl)-4-phenoxybenzoic acid
CID 171513009

Frequently Asked Questions

What is the IUPAC name of CID 131864336?
The IUPAC name of CID 131864336 (CID 131864336) is not available.
What is the SMILES notation for CID 131864336?
The canonical SMILES for CID 131864336 is CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1.[Na].
What is the InChIKey of CID 131864336?
The InChIKey is IBXLSIRRIZHRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S.Na/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 CID 131864336?
CID 131864336 has a molecular weight of 387.41 g/mol, XLogP of 2.66, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131864336 is sourced from PubChem (CID 131864336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).