2-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanethioamide

C11H15FN2O4S3 — CID 61122446

IUPAC2-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanethioamide
SMILESCCC(NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1F)C(N)=S
InChIInChI=1S/C11H15FN2O4S3/c1-3-9(11(13)19)14-21(17,18)10-6-7(20(2,15)16)4-5-8(10)12/h4-6,9,14H,3H2,1-2H3,(H2,13,19)
InChIKeyUTFOBRKYCCVONP-UHFFFAOYSA-N
MW354.45 g/mol
LogP0.57
Rot. Bonds6

About 2-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanethioamide

2-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanethioamide (PubChem CID 61122446) has the molecular formula C11H15FN2O4S3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanethioamide.

Molecular Properties

Compound Name2-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanethioamide
PubChem CID61122446
Molecular FormulaC11H15FN2O4S3
Molecular Weight354.45 g/mol
Exact Mass354.02
IUPAC Name2-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanethioamide
SMILESCCC(NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1F)C(N)=S
InChIInChI=1S/C11H15FN2O4S3/c1-3-9(11(13)19)14-21(17,18)10-6-7(20(2,15)16)4-5-8(10)12/h4-6,9,14H,3H2,1-2H3,(H2,13,19)
InChIKeyUTFOBRKYCCVONP-UHFFFAOYSA-N
XLogP0.57
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-5-methylsulfonylbenzenesulfonamide
CID 104868981
(2R)-2-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 80755904
2-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide
CID 61125035
2-fluoro-5-methylsulfonyl-N-pentan-2-ylbenzenesulfonamide
CID 43454734
2-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-methylsulfonylbenzenesulfonamide
CID 107860278
N-(1-chloro-3-methylbutan-2-yl)-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 79262394
3-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 43455216
2-[(2-chloro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 43415212
N-ethoxy-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 64973761
2-[(4-bromo-2-chlorophenyl)sulfonylamino]butanethioamide
CID 61122645
2-fluoro-N-[(2R)-2-hydroxypropyl]-5-methylsulfonylbenzenesulfonamide
CID 83058758
2-[(4-fluorophenyl)sulfonylamino]pentanethioamide
CID 61122063

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanethioamide?
The IUPAC name of 2-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanethioamide (CID 61122446) is 2-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanethioamide.
What is the SMILES notation for 2-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanethioamide?
The canonical SMILES for 2-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanethioamide is CCC(NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1F)C(N)=S.
What is the InChIKey of 2-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanethioamide?
The InChIKey is UTFOBRKYCCVONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O4S3/c1-3-9(11(13)19)14-21(17,18)10-6-7(20(2,15)16)4-5-8(10)12/h4-6,9,14H,3H2,1-2H3,(H2,13,19).
What are the key properties of 2-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanethioamide?
2-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanethioamide has a molecular weight of 354.45 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanethioamide is sourced from PubChem (CID 61122446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).