4-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide

C18H16F3NO5S2 — CID 42362990

IUPAC4-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H16F3NO5S2/c19-18(20,21)13-3-5-14(6-4-13)22-17(23)12-1-7-15(8-2-12)29(26,27)16-9-10-28(24,25)11-16/h1-8,16H,9-11H2,(H,22,23)/t16-/m1/s1
InChIKeyHCRCFROMUAOMOU-MRXNPFEDSA-N
MW447.46 g/mol
LogP2.92
Rot. Bonds4

About 4-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide

4-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 42362990) has the molecular formula C18H16F3NO5S2 and a molecular weight of 447.46 g/mol. Its IUPAC name is 4-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID42362990
Molecular FormulaC18H16F3NO5S2
Molecular Weight447.46 g/mol
Exact Mass447.04
IUPAC Name4-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H16F3NO5S2/c19-18(20,21)13-3-5-14(6-4-13)22-17(23)12-1-7-15(8-2-12)29(26,27)16-9-10-28(24,25)11-16/h1-8,16H,9-11H2,(H,22,23)/t16-/m1/s1
InChIKeyHCRCFROMUAOMOU-MRXNPFEDSA-N
XLogP2.92
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide
CID 42362945
4-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-fluorophenyl)benzamide
CID 42362889
N-(3-cyanophenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzamide
CID 42363140
N-(2-chlorophenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzamide
CID 42362901
4-(cyclopropylsulfamoyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 26701623
N-(4-chlorophenyl)-5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzamide
CID 42364509
3-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide
CID 42363694
4-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-methylpropyl)benzamide
CID 42362463
N-[6-[(1,1-dioxothiolan-3-yl)amino]-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 113013624
N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide
CID 17475086
2-(1,1-dioxothiolan-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 17463040
4-(4-methylpiperidin-1-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 18274530

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide (CID 42362990) is 4-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide is O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is HCRCFROMUAOMOU-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H16F3NO5S2/c19-18(20,21)13-3-5-14(6-4-13)22-17(23)12-1-7-15(8-2-12)29(26,27)16-9-10-28(24,25)11-16/h1-8,16H,9-11H2,(H,22,23)/t16-/m1/s1.
What are the key properties of 4-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide?
4-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 447.46 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 42362990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).