N-(3-cyanophenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzamide

C18H16N2O5S2 — CID 42363140

IUPACN-(3-cyanophenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzamide
SMILESN#Cc1cccc(NC(=O)c2ccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)cc2)c1
InChIInChI=1S/C18H16N2O5S2/c19-11-13-2-1-3-15(10-13)20-18(21)14-4-6-16(7-5-14)27(24,25)17-8-9-26(22,23)12-17/h1-7,10,17H,8-9,12H2,(H,20,21)/t17-/m1/s1
InChIKeyJKVRYQRPMUXWOR-QGZVFWFLSA-N
MW404.47 g/mol
LogP1.77
Rot. Bonds4

About N-(3-cyanophenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzamide

N-(3-cyanophenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzamide (PubChem CID 42363140) has the molecular formula C18H16N2O5S2 and a molecular weight of 404.47 g/mol. Its IUPAC name is N-(3-cyanophenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzamide
PubChem CID42363140
Molecular FormulaC18H16N2O5S2
Molecular Weight404.47 g/mol
Exact Mass404.05
IUPAC NameN-(3-cyanophenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzamide
SMILESN#Cc1cccc(NC(=O)c2ccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)cc2)c1
InChIInChI=1S/C18H16N2O5S2/c19-11-13-2-1-3-15(10-13)20-18(21)14-4-6-16(7-5-14)27(24,25)17-8-9-26(22,23)12-17/h1-7,10,17H,8-9,12H2,(H,20,21)/t17-/m1/s1
InChIKeyJKVRYQRPMUXWOR-QGZVFWFLSA-N
XLogP1.77
TPSA121.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 42362990
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-(2-chlorophenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzamide
CID 42362901
N-(3-cyanophenyl)-5-[(1,1-dioxothiolan-3-yl)amino]pyridine-3-carboxamide
CID 109237328
N-(3-cyanophenyl)-4-[4-[(3-cyanophenyl)carbamoyl]phenyl]benzamide
CID 90213286
N-(3-cyanophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2710397
3-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide
CID 42363694
N-(3-chlorophenyl)-5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzamide
CID 42364505
N-(3-cyanophenyl)-4-(ethylsulfamoyl)benzamide
CID 9245616
N-(3-cyanophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9269904
N-(3-cyanophenyl)-4-iodobenzamide
CID 875242

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzamide?
The IUPAC name of N-(3-cyanophenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzamide (CID 42363140) is N-(3-cyanophenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzamide.
What is the SMILES notation for N-(3-cyanophenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzamide?
The canonical SMILES for N-(3-cyanophenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzamide is N#Cc1cccc(NC(=O)c2ccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)cc2)c1.
What is the InChIKey of N-(3-cyanophenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzamide?
The InChIKey is JKVRYQRPMUXWOR-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H16N2O5S2/c19-11-13-2-1-3-15(10-13)20-18(21)14-4-6-16(7-5-14)27(24,25)17-8-9-26(22,23)12-17/h1-7,10,17H,8-9,12H2,(H,20,21)/t17-/m1/s1.
What are the key properties of N-(3-cyanophenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzamide?
N-(3-cyanophenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzamide has a molecular weight of 404.47 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzamide is sourced from PubChem (CID 42363140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).