N-(2-chlorophenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzamide

C17H16ClNO5S2 — CID 42362901

IUPACN-(2-chlorophenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzamide
SMILESO=C(Nc1ccccc1Cl)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H16ClNO5S2/c18-15-3-1-2-4-16(15)19-17(20)12-5-7-13(8-6-12)26(23,24)14-9-10-25(21,22)11-14/h1-8,14H,9-11H2,(H,19,20)/t14-/m1/s1
InChIKeyHGTLPWHALOFZCI-CQSZACIVSA-N
MW413.90 g/mol
LogP2.55
Rot. Bonds4

About N-(2-chlorophenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzamide

N-(2-chlorophenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzamide (PubChem CID 42362901) has the molecular formula C17H16ClNO5S2 and a molecular weight of 413.90 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzamide
PubChem CID42362901
Molecular FormulaC17H16ClNO5S2
Molecular Weight413.90 g/mol
Exact Mass413.02
IUPAC NameN-(2-chlorophenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzamide
SMILESO=C(Nc1ccccc1Cl)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H16ClNO5S2/c18-15-3-1-2-4-16(15)19-17(20)12-5-7-13(8-6-12)26(23,24)14-9-10-25(21,22)11-14/h1-8,14H,9-11H2,(H,19,20)/t14-/m1/s1
InChIKeyHGTLPWHALOFZCI-CQSZACIVSA-N
XLogP2.55
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-fluorophenyl)benzamide
CID 42362889
3-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-fluorophenyl)benzamide
CID 42363640
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
N-(3-cyanophenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzamide
CID 42363140
4-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-methylpropyl)benzamide
CID 42362463
4-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 42362615
3-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-propan-2-yloxyphenyl)benzamide
CID 42363700
N-(2-chlorophenyl)-4-[cyclopropyl(methyl)sulfamoyl]benzamide
CID 41364040
ethyl 2-[[3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzoyl]amino]benzoate
CID 42363956
[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylphenyl]-pyrrolidin-1-ylmethanone
CID 42362468
N-(2-chlorophenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide
CID 109260888

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzamide?
The IUPAC name of N-(2-chlorophenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzamide (CID 42362901) is N-(2-chlorophenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzamide.
What is the SMILES notation for N-(2-chlorophenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzamide?
The canonical SMILES for N-(2-chlorophenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzamide is O=C(Nc1ccccc1Cl)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(2-chlorophenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzamide?
The InChIKey is HGTLPWHALOFZCI-CQSZACIVSA-N. The full InChI is InChI=1S/C17H16ClNO5S2/c18-15-3-1-2-4-16(15)19-17(20)12-5-7-13(8-6-12)26(23,24)14-9-10-25(21,22)11-14/h1-8,14H,9-11H2,(H,19,20)/t14-/m1/s1.
What are the key properties of N-(2-chlorophenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzamide?
N-(2-chlorophenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzamide has a molecular weight of 413.90 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzamide is sourced from PubChem (CID 42362901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).