N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenyl-4-pyrrolidin-1-ylsulfonylbenzamide

C21H22N2O5S2 — CID 18554244

IUPACN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenyl-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccccc1)C1C=CS(=O)(=O)C1
InChIInChI=1S/C21H22N2O5S2/c24-21(17-8-10-20(11-9-17)30(27,28)22-13-4-5-14-22)23(18-6-2-1-3-7-18)19-12-15-29(25,26)16-19/h1-3,6-12,15,19H,4-5,13-14,16H2
InChIKeyHOAWFZYSGYXRLF-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.43
Rot. Bonds5

About N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenyl-4-pyrrolidin-1-ylsulfonylbenzamide

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenyl-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 18554244) has the molecular formula C21H22N2O5S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenyl-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenyl-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID18554244
Molecular FormulaC21H22N2O5S2
Molecular Weight446.55 g/mol
Exact Mass446.10
IUPAC NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenyl-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccccc1)C1C=CS(=O)(=O)C1
InChIInChI=1S/C21H22N2O5S2/c24-21(17-8-10-20(11-9-17)30(27,28)22-13-4-5-14-22)23(18-6-2-1-3-7-18)19-12-15-29(25,26)16-19/h1-3,6-12,15,19H,4-5,13-14,16H2
InChIKeyHOAWFZYSGYXRLF-UHFFFAOYSA-N
XLogP2.43
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41061129
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41061171
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41061217
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylbenzamide
CID 1382277
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-propan-2-ylphenyl)benzamide
CID 40642888
4-(dimethylsulfamoyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methoxyphenyl)benzamide
CID 18554265
N-(3,4-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide
CID 6556149
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
N'-methyl-N'-phenyl-4-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 9479606
ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenylcarbamate
CID 102566492
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenyl-2-(trifluoromethyl)benzamide
CID 40505646
N-benzyl-N-propan-2-yl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 51180384

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenyl-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenyl-4-pyrrolidin-1-ylsulfonylbenzamide (CID 18554244) is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenyl-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenyl-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenyl-4-pyrrolidin-1-ylsulfonylbenzamide is O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccccc1)C1C=CS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenyl-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is HOAWFZYSGYXRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S2/c24-21(17-8-10-20(11-9-17)30(27,28)22-13-4-5-14-22)23(18-6-2-1-3-7-18)19-12-15-29(25,26)16-19/h1-3,6-12,15,19H,4-5,13-14,16H2.
What are the key properties of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenyl-4-pyrrolidin-1-ylsulfonylbenzamide?
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenyl-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 446.55 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenyl-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 18554244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).