[3-fluoro-4-(methanesulfonamido)phenyl]methyl N,N-bis(sulfanyl)carbamate

C9H11FN2O4S3 — CID 174444484

IUPAC[3-fluoro-4-(methanesulfonamido)phenyl]methyl N,N-bis(sulfanyl)carbamate
SMILESCS(=O)(=O)Nc1ccc(COC(=O)N(S)S)cc1F
InChIInChI=1S/C9H11FN2O4S3/c1-19(14,15)11-8-3-2-6(4-7(8)10)5-16-9(13)12(17)18/h2-4,11,17-18H,5H2,1H3
InChIKeyPLZQCVNUZGKHND-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.83
Rot. Bonds4

About [3-fluoro-4-(methanesulfonamido)phenyl]methyl N,N-bis(sulfanyl)carbamate

[3-fluoro-4-(methanesulfonamido)phenyl]methyl N,N-bis(sulfanyl)carbamate (PubChem CID 174444484) has the molecular formula C9H11FN2O4S3 and a molecular weight of 326.40 g/mol. Its IUPAC name is [3-fluoro-4-(methanesulfonamido)phenyl]methyl N,N-bis(sulfanyl)carbamate.

Molecular Properties

Compound Name[3-fluoro-4-(methanesulfonamido)phenyl]methyl N,N-bis(sulfanyl)carbamate
PubChem CID174444484
Molecular FormulaC9H11FN2O4S3
Molecular Weight326.40 g/mol
Exact Mass325.99
IUPAC Name[3-fluoro-4-(methanesulfonamido)phenyl]methyl N,N-bis(sulfanyl)carbamate
SMILESCS(=O)(=O)Nc1ccc(COC(=O)N(S)S)cc1F
InChIInChI=1S/C9H11FN2O4S3/c1-19(14,15)11-8-3-2-6(4-7(8)10)5-16-9(13)12(17)18/h2-4,11,17-18H,5H2,1H3
InChIKeyPLZQCVNUZGKHND-UHFFFAOYSA-N
XLogP1.83
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(methanesulfonamido)phenyl]methyl N,N-bis(sulfanyl)carbamate?
The IUPAC name of [3-fluoro-4-(methanesulfonamido)phenyl]methyl N,N-bis(sulfanyl)carbamate (CID 174444484) is [3-fluoro-4-(methanesulfonamido)phenyl]methyl N,N-bis(sulfanyl)carbamate.
What is the SMILES notation for [3-fluoro-4-(methanesulfonamido)phenyl]methyl N,N-bis(sulfanyl)carbamate?
The canonical SMILES for [3-fluoro-4-(methanesulfonamido)phenyl]methyl N,N-bis(sulfanyl)carbamate is CS(=O)(=O)Nc1ccc(COC(=O)N(S)S)cc1F.
What is the InChIKey of [3-fluoro-4-(methanesulfonamido)phenyl]methyl N,N-bis(sulfanyl)carbamate?
The InChIKey is PLZQCVNUZGKHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O4S3/c1-19(14,15)11-8-3-2-6(4-7(8)10)5-16-9(13)12(17)18/h2-4,11,17-18H,5H2,1H3.
What are the key properties of [3-fluoro-4-(methanesulfonamido)phenyl]methyl N,N-bis(sulfanyl)carbamate?
[3-fluoro-4-(methanesulfonamido)phenyl]methyl N,N-bis(sulfanyl)carbamate has a molecular weight of 326.40 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(methanesulfonamido)phenyl]methyl N,N-bis(sulfanyl)carbamate is sourced from PubChem (CID 174444484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).