2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-phenoxyphenyl)benzamide

C23H21NO4S2 — CID 25481443

IUPAC2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-phenoxyphenyl)benzamide
SMILESO=C(Nc1cccc(Oc2ccccc2)c1)c1ccccc1S[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H21NO4S2/c25-23(21-11-4-5-12-22(21)29-20-13-14-30(26,27)16-20)24-17-7-6-10-19(15-17)28-18-8-2-1-3-9-18/h1-12,15,20H,13-14,16H2,(H,24,25)/t20-/m1/s1
InChIKeyROGSNESYFKZBKP-HXUWFJFHSA-N
MW439.56 g/mol
LogP5.01
Rot. Bonds6

About 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-phenoxyphenyl)benzamide

2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-phenoxyphenyl)benzamide (PubChem CID 25481443) has the molecular formula C23H21NO4S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-phenoxyphenyl)benzamide.

Molecular Properties

Compound Name2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-phenoxyphenyl)benzamide
PubChem CID25481443
Molecular FormulaC23H21NO4S2
Molecular Weight439.56 g/mol
Exact Mass439.09
IUPAC Name2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-phenoxyphenyl)benzamide
SMILESO=C(Nc1cccc(Oc2ccccc2)c1)c1ccccc1S[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H21NO4S2/c25-23(21-11-4-5-12-22(21)29-20-13-14-30(26,27)16-20)24-17-7-6-10-19(15-17)28-18-8-2-1-3-9-18/h1-12,15,20H,13-14,16H2,(H,24,25)/t20-/m1/s1
InChIKeyROGSNESYFKZBKP-HXUWFJFHSA-N
XLogP5.01
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[4-(3-methylphenoxy)phenyl]benzamide
CID 41142434
N-[4-(difluoromethoxy)phenyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 9046567
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 41188393
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 41103040
N-(5-acetamido-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)sulfanylbenzamide
CID 24673847
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 17466541
N-(2,5-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 9042585
N-cyclopentyl-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 40939084
[2-(3-methylanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665399
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(1,3-thiazol-2-yl)benzamide
CID 9043751
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 40847013
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-prop-2-ynylbenzamide
CID 39967836

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-phenoxyphenyl)benzamide?
The IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-phenoxyphenyl)benzamide (CID 25481443) is 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-phenoxyphenyl)benzamide.
What is the SMILES notation for 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-phenoxyphenyl)benzamide?
The canonical SMILES for 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-phenoxyphenyl)benzamide is O=C(Nc1cccc(Oc2ccccc2)c1)c1ccccc1S[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-phenoxyphenyl)benzamide?
The InChIKey is ROGSNESYFKZBKP-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H21NO4S2/c25-23(21-11-4-5-12-22(21)29-20-13-14-30(26,27)16-20)24-17-7-6-10-19(15-17)28-18-8-2-1-3-9-18/h1-12,15,20H,13-14,16H2,(H,24,25)/t20-/m1/s1.
What are the key properties of 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-phenoxyphenyl)benzamide?
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-phenoxyphenyl)benzamide has a molecular weight of 439.56 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-phenoxyphenyl)benzamide is sourced from PubChem (CID 25481443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).