2-(2-aminophenyl)sulfanyl-5-methoxy-N,N-bis(trihydroxymethyl)benzamide

C16H18N2O8S — CID 142488329

IUPAC2-(2-aminophenyl)sulfanyl-5-methoxy-N,N-bis(trihydroxymethyl)benzamide
SMILESCOc1ccc(Sc2ccccc2N)c(C(=O)N(C(O)(O)O)C(O)(O)O)c1
InChIInChI=1S/C16H18N2O8S/c1-26-9-6-7-12(27-13-5-3-2-4-11(13)17)10(8-9)14(19)18(15(20,21)22)16(23,24)25/h2-8,20-25H,17H2,1H3
InChIKeyRACFRQKPBTWZOA-UHFFFAOYSA-N
MW398.39 g/mol
LogP-0.95
Rot. Bonds6

About 2-(2-aminophenyl)sulfanyl-5-methoxy-N,N-bis(trihydroxymethyl)benzamide

2-(2-aminophenyl)sulfanyl-5-methoxy-N,N-bis(trihydroxymethyl)benzamide (PubChem CID 142488329) has the molecular formula C16H18N2O8S and a molecular weight of 398.39 g/mol. Its IUPAC name is 2-(2-aminophenyl)sulfanyl-5-methoxy-N,N-bis(trihydroxymethyl)benzamide.

Molecular Properties

Compound Name2-(2-aminophenyl)sulfanyl-5-methoxy-N,N-bis(trihydroxymethyl)benzamide
PubChem CID142488329
Molecular FormulaC16H18N2O8S
Molecular Weight398.39 g/mol
Exact Mass398.08
IUPAC Name2-(2-aminophenyl)sulfanyl-5-methoxy-N,N-bis(trihydroxymethyl)benzamide
SMILESCOc1ccc(Sc2ccccc2N)c(C(=O)N(C(O)(O)O)C(O)(O)O)c1
InChIInChI=1S/C16H18N2O8S/c1-26-9-6-7-12(27-13-5-3-2-4-11(13)17)10(8-9)14(19)18(15(20,21)22)16(23,24)25/h2-8,20-25H,17H2,1H3
InChIKeyRACFRQKPBTWZOA-UHFFFAOYSA-N
XLogP-0.95
TPSA176.94 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.39
LogP ≤ 5-0.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)sulfanyl-5-methoxy-N,N-bis(trihydroxymethyl)benzamide?
The IUPAC name of 2-(2-aminophenyl)sulfanyl-5-methoxy-N,N-bis(trihydroxymethyl)benzamide (CID 142488329) is 2-(2-aminophenyl)sulfanyl-5-methoxy-N,N-bis(trihydroxymethyl)benzamide.
What is the SMILES notation for 2-(2-aminophenyl)sulfanyl-5-methoxy-N,N-bis(trihydroxymethyl)benzamide?
The canonical SMILES for 2-(2-aminophenyl)sulfanyl-5-methoxy-N,N-bis(trihydroxymethyl)benzamide is COc1ccc(Sc2ccccc2N)c(C(=O)N(C(O)(O)O)C(O)(O)O)c1.
What is the InChIKey of 2-(2-aminophenyl)sulfanyl-5-methoxy-N,N-bis(trihydroxymethyl)benzamide?
The InChIKey is RACFRQKPBTWZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O8S/c1-26-9-6-7-12(27-13-5-3-2-4-11(13)17)10(8-9)14(19)18(15(20,21)22)16(23,24)25/h2-8,20-25H,17H2,1H3.
What are the key properties of 2-(2-aminophenyl)sulfanyl-5-methoxy-N,N-bis(trihydroxymethyl)benzamide?
2-(2-aminophenyl)sulfanyl-5-methoxy-N,N-bis(trihydroxymethyl)benzamide has a molecular weight of 398.39 g/mol, XLogP of -0.95, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)sulfanyl-5-methoxy-N,N-bis(trihydroxymethyl)benzamide is sourced from PubChem (CID 142488329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).