N-[(3S)-1,1-dioxothian-3-yl]-5-fluoro-2-methylbenzamide

C13H16FNO3S — CID 96547544

IUPACN-[(3S)-1,1-dioxothian-3-yl]-5-fluoro-2-methylbenzamide
SMILESCc1ccc(F)cc1C(=O)N[C@H]1CCCS(=O)(=O)C1
InChIInChI=1S/C13H16FNO3S/c1-9-4-5-10(14)7-12(9)13(16)15-11-3-2-6-19(17,18)8-11/h4-5,7,11H,2-3,6,8H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyUHPGVJKQIGNBBK-NSHDSACASA-N
MW285.34 g/mol
LogP1.44
Rot. Bonds2

About N-[(3S)-1,1-dioxothian-3-yl]-5-fluoro-2-methylbenzamide

N-[(3S)-1,1-dioxothian-3-yl]-5-fluoro-2-methylbenzamide (PubChem CID 96547544) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothian-3-yl]-5-fluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothian-3-yl]-5-fluoro-2-methylbenzamide
PubChem CID96547544
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC NameN-[(3S)-1,1-dioxothian-3-yl]-5-fluoro-2-methylbenzamide
SMILESCc1ccc(F)cc1C(=O)N[C@H]1CCCS(=O)(=O)C1
InChIInChI=1S/C13H16FNO3S/c1-9-4-5-10(14)7-12(9)13(16)15-11-3-2-6-19(17,18)8-11/h4-5,7,11H,2-3,6,8H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyUHPGVJKQIGNBBK-NSHDSACASA-N
XLogP1.44
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzamide
CID 65309683
1-[(3S)-1,1-dioxothian-3-yl]-3-(4-fluoro-2-methylphenyl)urea
CID 95636178
4-amino-N-(1,1-dioxothian-3-yl)-2-methylbenzamide
CID 63924859
N-(1,1-dioxothian-3-yl)-2-hydroxy-4-methylbenzamide
CID 63921974
5-amino-N-(1,1-dioxothian-3-yl)-2-fluorobenzamide
CID 63924068
4-amino-N-(1,1-dioxothian-3-yl)-2-fluorobenzamide
CID 63924658
N-(1,1-dioxothian-3-yl)-2-fluoro-5-sulfanylbenzamide
CID 107030226
2-cyclopropyl-N-(1,1-dioxothian-3-yl)-6-fluoroquinoline-4-carboxamide
CID 127367740
5-chloro-N-(1,1-dioxothian-3-yl)-2-(methylamino)benzamide
CID 63917316
5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-dimethylbenzamide
CID 102704893
N-(1,1-dioxothian-3-yl)-2,5-dihydroxybenzamide
CID 107723081
2-amino-N-(1,1-dioxothian-3-yl)-3-fluorobenzamide
CID 63917121

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothian-3-yl]-5-fluoro-2-methylbenzamide?
The IUPAC name of N-[(3S)-1,1-dioxothian-3-yl]-5-fluoro-2-methylbenzamide (CID 96547544) is N-[(3S)-1,1-dioxothian-3-yl]-5-fluoro-2-methylbenzamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothian-3-yl]-5-fluoro-2-methylbenzamide?
The canonical SMILES for N-[(3S)-1,1-dioxothian-3-yl]-5-fluoro-2-methylbenzamide is Cc1ccc(F)cc1C(=O)N[C@H]1CCCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothian-3-yl]-5-fluoro-2-methylbenzamide?
The InChIKey is UHPGVJKQIGNBBK-NSHDSACASA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-9-4-5-10(14)7-12(9)13(16)15-11-3-2-6-19(17,18)8-11/h4-5,7,11H,2-3,6,8H2,1H3,(H,15,16)/t11-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothian-3-yl]-5-fluoro-2-methylbenzamide?
N-[(3S)-1,1-dioxothian-3-yl]-5-fluoro-2-methylbenzamide has a molecular weight of 285.34 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothian-3-yl]-5-fluoro-2-methylbenzamide is sourced from PubChem (CID 96547544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).