2-(2,4-difluorophenyl)sulfanyl-4-(methylsulfonylmethyl)-1-(sulfinoamino)benzene

C14H13F2NO4S3 — CID 57245263

IUPAC2-(2,4-difluorophenyl)sulfanyl-4-(methylsulfonylmethyl)-1-(sulfinoamino)benzene
SMILESCS(=O)(=O)Cc1ccc(NS(=O)O)c(Sc2ccc(F)cc2F)c1
InChIInChI=1S/C14H13F2NO4S3/c1-24(20,21)8-9-2-4-12(17-23(18)19)14(6-9)22-13-5-3-10(15)7-11(13)16/h2-7,17H,8H2,1H3,(H,18,19)
InChIKeyBJSKGMAHLSHYPR-UHFFFAOYSA-N
MW393.46 g/mol
LogP3.21
Rot. Bonds6

About 2-(2,4-difluorophenyl)sulfanyl-4-(methylsulfonylmethyl)-1-(sulfinoamino)benzene

2-(2,4-difluorophenyl)sulfanyl-4-(methylsulfonylmethyl)-1-(sulfinoamino)benzene (PubChem CID 57245263) has the molecular formula C14H13F2NO4S3 and a molecular weight of 393.46 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)sulfanyl-4-(methylsulfonylmethyl)-1-(sulfinoamino)benzene.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)sulfanyl-4-(methylsulfonylmethyl)-1-(sulfinoamino)benzene
PubChem CID57245263
Molecular FormulaC14H13F2NO4S3
Molecular Weight393.46 g/mol
Exact Mass393.00
IUPAC Name2-(2,4-difluorophenyl)sulfanyl-4-(methylsulfonylmethyl)-1-(sulfinoamino)benzene
SMILESCS(=O)(=O)Cc1ccc(NS(=O)O)c(Sc2ccc(F)cc2F)c1
InChIInChI=1S/C14H13F2NO4S3/c1-24(20,21)8-9-2-4-12(17-23(18)19)14(6-9)22-13-5-3-10(15)7-11(13)16/h2-7,17H,8H2,1H3,(H,18,19)
InChIKeyBJSKGMAHLSHYPR-UHFFFAOYSA-N
XLogP3.21
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-difluorophenyl)sulfanyl-4-(2-oxoethyl)-1-(sulfinoamino)benzene
CID 57248006
N-(2,4-difluorophenyl)-4-(methylsulfonylmethyl)benzamide
CID 9095339
3-(2,4-difluorophenyl)sulfanyl-N-ethyl-4-(methanesulfonamido)benzamide
CID 10430237
4-acetyl-2-[(2,4-difluorophenyl)sulfonylmethyl]-1-(sulfinoamino)benzene
CID 57298834
N-[5-(2-bromoacetyl)-2-(2,4-difluorophenyl)sulfanylphenyl]methanesulfonamide
CID 10026012
2-(2,4-difluorophenyl)sulfanyl-5-methylsulfonylaniline
CID 43448248
N-[5-acetyl-2-(2,4-difluorophenyl)sulfanylphenyl]methanesulfonamide
CID 10066899
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 55423609
3-amino-4-(2,4-difluorophenyl)sulfanyl-N-methylbenzenesulfonamide
CID 43449360
[2-fluoro-4-(methylsulfonylmethyl)phenyl]boronic acid
CID 67973939
[2-(2,4-difluorophenyl)sulfanyl-5-methylphenyl]methanol
CID 114055364
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7752881

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)sulfanyl-4-(methylsulfonylmethyl)-1-(sulfinoamino)benzene?
The IUPAC name of 2-(2,4-difluorophenyl)sulfanyl-4-(methylsulfonylmethyl)-1-(sulfinoamino)benzene (CID 57245263) is 2-(2,4-difluorophenyl)sulfanyl-4-(methylsulfonylmethyl)-1-(sulfinoamino)benzene.
What is the SMILES notation for 2-(2,4-difluorophenyl)sulfanyl-4-(methylsulfonylmethyl)-1-(sulfinoamino)benzene?
The canonical SMILES for 2-(2,4-difluorophenyl)sulfanyl-4-(methylsulfonylmethyl)-1-(sulfinoamino)benzene is CS(=O)(=O)Cc1ccc(NS(=O)O)c(Sc2ccc(F)cc2F)c1.
What is the InChIKey of 2-(2,4-difluorophenyl)sulfanyl-4-(methylsulfonylmethyl)-1-(sulfinoamino)benzene?
The InChIKey is BJSKGMAHLSHYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO4S3/c1-24(20,21)8-9-2-4-12(17-23(18)19)14(6-9)22-13-5-3-10(15)7-11(13)16/h2-7,17H,8H2,1H3,(H,18,19).
What are the key properties of 2-(2,4-difluorophenyl)sulfanyl-4-(methylsulfonylmethyl)-1-(sulfinoamino)benzene?
2-(2,4-difluorophenyl)sulfanyl-4-(methylsulfonylmethyl)-1-(sulfinoamino)benzene has a molecular weight of 393.46 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)sulfanyl-4-(methylsulfonylmethyl)-1-(sulfinoamino)benzene is sourced from PubChem (CID 57245263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).