3-(2-methylsulfanylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid

C16H18N2O5S2 — CID 21498990

IUPAC3-(2-methylsulfanylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid
SMILESCSCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C16H18N2O5S2/c1-24-8-7-18-13-9-11(16(19)20)10-14(25(17,21)22)15(13)23-12-5-3-2-4-6-12/h2-6,9-10,18H,7-8H2,1H3,(H,19,20)(H2,17,21,22)
InChIKeyWYIDRWIKOJFQRV-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.60
Rot. Bonds8

About 3-(2-methylsulfanylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid

3-(2-methylsulfanylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid (PubChem CID 21498990) has the molecular formula C16H18N2O5S2 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-(2-methylsulfanylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name3-(2-methylsulfanylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid
PubChem CID21498990
Molecular FormulaC16H18N2O5S2
Molecular Weight382.46 g/mol
Exact Mass382.07
IUPAC Name3-(2-methylsulfanylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid
SMILESCSCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C16H18N2O5S2/c1-24-8-7-18-13-9-11(16(19)20)10-14(25(17,21)22)15(13)23-12-5-3-2-4-6-12/h2-6,9-10,18H,7-8H2,1H3,(H,19,20)(H2,17,21,22)
InChIKeyWYIDRWIKOJFQRV-UHFFFAOYSA-N
XLogP2.60
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.60
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

3-(2-methoxyethylamino)-4-phenoxy-5-sulfamoylbenzoic acid
CID 21499028
CID 131864336
CID 131864336
3-(2-naphthalen-1-ylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid
CID 15052108
4-phenoxy-3-sulfamoyl-5-(1,3,3-trideuteriobutylamino)benzoic acid
CID 59827073
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-(1,1,4,4,4-pentadeuteriobutylamino)-4-phenoxy-5-sulfamoylbenzoic acid
CID 59827090
4-(4-chlorophenoxy)-3-(2-phenylethylamino)-5-sulfamoylbenzoic acid
CID 154374670
3-(1,1,3,3,4,4,4-heptadeuteriobutylamino)-4-phenoxy-5-sulfamoylbenzoic acid
CID 59827087
3-(butylamino)-N-ethyl-4-phenoxy-5-sulfamoylbenzamide
CID 46853783
acetyloxymethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 151975875

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfanylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid?
The IUPAC name of 3-(2-methylsulfanylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid (CID 21498990) is 3-(2-methylsulfanylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid.
What is the SMILES notation for 3-(2-methylsulfanylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid?
The canonical SMILES for 3-(2-methylsulfanylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid is CSCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of 3-(2-methylsulfanylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid?
The InChIKey is WYIDRWIKOJFQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S2/c1-24-8-7-18-13-9-11(16(19)20)10-14(25(17,21)22)15(13)23-12-5-3-2-4-6-12/h2-6,9-10,18H,7-8H2,1H3,(H,19,20)(H2,17,21,22).
What are the key properties of 3-(2-methylsulfanylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid?
3-(2-methylsulfanylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid has a molecular weight of 382.46 g/mol, XLogP of 2.60, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid is sourced from PubChem (CID 21498990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).