N-tert-butyl-5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzamide

C15H20FNO5S2 — CID 42364399

IUPACN-tert-butyl-5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzamide
SMILESCC(C)(C)NC(=O)c1cc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)ccc1F
InChIInChI=1S/C15H20FNO5S2/c1-15(2,3)17-14(18)12-8-10(4-5-13(12)16)24(21,22)11-6-7-23(19,20)9-11/h4-5,8,11H,6-7,9H2,1-3H3,(H,17,18)/t11-/m1/s1
InChIKeyHBLXAGIMYYUTOA-LLVKDONJSA-N
MW377.46 g/mol
LogP1.31
Rot. Bonds3

About N-tert-butyl-5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzamide

N-tert-butyl-5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzamide (PubChem CID 42364399) has the molecular formula C15H20FNO5S2 and a molecular weight of 377.46 g/mol. Its IUPAC name is N-tert-butyl-5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzamide.

Molecular Properties

Compound NameN-tert-butyl-5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzamide
PubChem CID42364399
Molecular FormulaC15H20FNO5S2
Molecular Weight377.46 g/mol
Exact Mass377.08
IUPAC NameN-tert-butyl-5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzamide
SMILESCC(C)(C)NC(=O)c1cc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)ccc1F
InChIInChI=1S/C15H20FNO5S2/c1-15(2,3)17-14(18)12-8-10(4-5-13(12)16)24(21,22)11-6-7-23(19,20)9-11/h4-5,8,11H,6-7,9H2,1-3H3,(H,17,18)/t11-/m1/s1
InChIKeyHBLXAGIMYYUTOA-LLVKDONJSA-N
XLogP1.31
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenyl)-5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzamide
CID 42364509
5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-methoxyethyl)benzamide
CID 42364055
N-(3-chlorophenyl)-5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzamide
CID 42364505
5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-methoxyphenyl)benzamide
CID 42364516
5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-phenylethyl)benzamide
CID 42364271
5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 42364084
3-(tert-butylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 65372366
1-[5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzoyl]piperidine-4-carboxamide
CID 42364347
5-(1,1-dioxothiolan-3-yl)sulfonyl-2-methoxybenzoic acid
CID 61058662
N-tert-butyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide
CID 42655920
4-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-fluorophenyl)benzamide
CID 42362889
3-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-fluorophenyl)benzamide
CID 42363640

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzamide?
The IUPAC name of N-tert-butyl-5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzamide (CID 42364399) is N-tert-butyl-5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzamide.
What is the SMILES notation for N-tert-butyl-5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzamide?
The canonical SMILES for N-tert-butyl-5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzamide is CC(C)(C)NC(=O)c1cc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)ccc1F.
What is the InChIKey of N-tert-butyl-5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzamide?
The InChIKey is HBLXAGIMYYUTOA-LLVKDONJSA-N. The full InChI is InChI=1S/C15H20FNO5S2/c1-15(2,3)17-14(18)12-8-10(4-5-13(12)16)24(21,22)11-6-7-23(19,20)9-11/h4-5,8,11H,6-7,9H2,1-3H3,(H,17,18)/t11-/m1/s1.
What are the key properties of N-tert-butyl-5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzamide?
N-tert-butyl-5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzamide has a molecular weight of 377.46 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzamide is sourced from PubChem (CID 42364399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).