(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine

C15H22FNO4S2 — CID 39774896

IUPAC(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
SMILESCc1ccc(F)c(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC(C)C)c1
InChIInChI=1S/C15H22FNO4S2/c1-10(2)7-17-13-8-22(18,19)9-15(13)23(20,21)14-6-11(3)4-5-12(14)16/h4-6,10,13,15,17H,7-9H2,1-3H3/t13-,15-/m0/s1
InChIKeyDUMPLMWDLMTZMK-ZFWWWQNUSA-N
MW363.48 g/mol
LogP1.32
Rot. Bonds5

About (3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine

(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine (PubChem CID 39774896) has the molecular formula C15H22FNO4S2 and a molecular weight of 363.48 g/mol. Its IUPAC name is (3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
PubChem CID39774896
Molecular FormulaC15H22FNO4S2
Molecular Weight363.48 g/mol
Exact Mass363.10
IUPAC Name(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
SMILESCc1ccc(F)c(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC(C)C)c1
InChIInChI=1S/C15H22FNO4S2/c1-10(2)7-17-13-8-22(18,19)9-15(13)23(20,21)14-6-11(3)4-5-12(14)16/h4-6,10,13,15,17H,7-9H2,1-3H3/t13-,15-/m0/s1
InChIKeyDUMPLMWDLMTZMK-ZFWWWQNUSA-N
XLogP1.32
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine (CID 39774896) is (3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine is Cc1ccc(F)c(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC(C)C)c1.
What is the InChIKey of (3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine?
The InChIKey is DUMPLMWDLMTZMK-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H22FNO4S2/c1-10(2)7-17-13-8-22(18,19)9-15(13)23(20,21)14-6-11(3)4-5-12(14)16/h4-6,10,13,15,17H,7-9H2,1-3H3/t13-,15-/m0/s1.
What are the key properties of (3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine?
(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine has a molecular weight of 363.48 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 39774896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).