1-[2-[[benzenesulfonyl(sulfinato)amino]methyl]-3-fluoro-3-methylbutanoyl]-2-bromobenzene

C18H18BrFNO5S2- — CID 175394402

IUPAC1-[2-[[benzenesulfonyl(sulfinato)amino]methyl]-3-fluoro-3-methylbutanoyl]-2-bromobenzene
SMILESCC(C)(F)C(CN(S(=O)[O-])S(=O)(=O)c1ccccc1)C(=O)c1ccccc1Br
InChIInChI=1S/C18H19BrFNO5S2/c1-18(2,20)15(17(22)14-10-6-7-11-16(14)19)12-21(27(23)24)28(25,26)13-8-4-3-5-9-13/h3-11,15H,12H2,1-2H3,(H,23,24)/p-1
InChIKeyFIIYKFWYSABMGW-UHFFFAOYSA-M
MW491.38 g/mol
LogP3.48
Rot. Bonds8

About 1-[2-[[benzenesulfonyl(sulfinato)amino]methyl]-3-fluoro-3-methylbutanoyl]-2-bromobenzene

1-[2-[[benzenesulfonyl(sulfinato)amino]methyl]-3-fluoro-3-methylbutanoyl]-2-bromobenzene (PubChem CID 175394402) has the molecular formula C18H18BrFNO5S2- and a molecular weight of 491.38 g/mol. Its IUPAC name is 1-[2-[[benzenesulfonyl(sulfinato)amino]methyl]-3-fluoro-3-methylbutanoyl]-2-bromobenzene.

Molecular Properties

Compound Name1-[2-[[benzenesulfonyl(sulfinato)amino]methyl]-3-fluoro-3-methylbutanoyl]-2-bromobenzene
PubChem CID175394402
Molecular FormulaC18H18BrFNO5S2-
Molecular Weight491.38 g/mol
Exact Mass489.98
IUPAC Name1-[2-[[benzenesulfonyl(sulfinato)amino]methyl]-3-fluoro-3-methylbutanoyl]-2-bromobenzene
SMILESCC(C)(F)C(CN(S(=O)[O-])S(=O)(=O)c1ccccc1)C(=O)c1ccccc1Br
InChIInChI=1S/C18H19BrFNO5S2/c1-18(2,20)15(17(22)14-10-6-7-11-16(14)19)12-21(27(23)24)28(25,26)13-8-4-3-5-9-13/h3-11,15H,12H2,1-2H3,(H,23,24)/p-1
InChIKeyFIIYKFWYSABMGW-UHFFFAOYSA-M
XLogP3.48
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.38
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[benzenesulfonyl(sulfinato)amino]methyl]-3-fluoro-3-methylbutanoyl]-2-bromobenzene?
The IUPAC name of 1-[2-[[benzenesulfonyl(sulfinato)amino]methyl]-3-fluoro-3-methylbutanoyl]-2-bromobenzene (CID 175394402) is 1-[2-[[benzenesulfonyl(sulfinato)amino]methyl]-3-fluoro-3-methylbutanoyl]-2-bromobenzene.
What is the SMILES notation for 1-[2-[[benzenesulfonyl(sulfinato)amino]methyl]-3-fluoro-3-methylbutanoyl]-2-bromobenzene?
The canonical SMILES for 1-[2-[[benzenesulfonyl(sulfinato)amino]methyl]-3-fluoro-3-methylbutanoyl]-2-bromobenzene is CC(C)(F)C(CN(S(=O)[O-])S(=O)(=O)c1ccccc1)C(=O)c1ccccc1Br.
What is the InChIKey of 1-[2-[[benzenesulfonyl(sulfinato)amino]methyl]-3-fluoro-3-methylbutanoyl]-2-bromobenzene?
The InChIKey is FIIYKFWYSABMGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19BrFNO5S2/c1-18(2,20)15(17(22)14-10-6-7-11-16(14)19)12-21(27(23)24)28(25,26)13-8-4-3-5-9-13/h3-11,15H,12H2,1-2H3,(H,23,24)/p-1.
What are the key properties of 1-[2-[[benzenesulfonyl(sulfinato)amino]methyl]-3-fluoro-3-methylbutanoyl]-2-bromobenzene?
1-[2-[[benzenesulfonyl(sulfinato)amino]methyl]-3-fluoro-3-methylbutanoyl]-2-bromobenzene has a molecular weight of 491.38 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[benzenesulfonyl(sulfinato)amino]methyl]-3-fluoro-3-methylbutanoyl]-2-bromobenzene is sourced from PubChem (CID 175394402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).