N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide

C16H22N2O5S2 — CID 7186323

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C16H22N2O5S2/c1-12-4-5-13(16(19)17-14-6-9-24(20,21)11-14)10-15(12)25(22,23)18-7-2-3-8-18/h4-5,10,14H,2-3,6-9,11H2,1H3,(H,17,19)/t14-/m1/s1
InChIKeyOOBHXUBVRGGWDL-CQSZACIVSA-N
MW386.50 g/mol
LogP0.70
Rot. Bonds4

About N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide

N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 7186323) has the molecular formula C16H22N2O5S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID7186323
Molecular FormulaC16H22N2O5S2
Molecular Weight386.50 g/mol
Exact Mass386.10
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C16H22N2O5S2/c1-12-4-5-13(16(19)17-14-6-9-24(20,21)11-14)10-15(12)25(22,23)18-7-2-3-8-18/h4-5,10,14H,2-3,6-9,11H2,1H3,(H,17,19)/t14-/m1/s1
InChIKeyOOBHXUBVRGGWDL-CQSZACIVSA-N
XLogP0.70
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2963677
N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 7126622
N-cyclohexyl-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 1068516
3-(azepan-1-ylsulfonyl)-N-cycloheptyl-4-methylbenzamide
CID 9003730
N-[(3S)-1,1-dioxothiolan-3-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 7126759
N-cyclopropyl-4-methyl-3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzamide
CID 47047657
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 55385020
N-(1,1-dioxothiolan-3-yl)-3-hydroxy-4-methylbenzamide
CID 43176544
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 40635286
N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 7260135
2-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]acetate
CID 4104639
3-(azepan-1-ylsulfonyl)-4-chloro-N-cyclohexylbenzamide
CID 1216844

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide (CID 7186323) is N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide is Cc1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is OOBHXUBVRGGWDL-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22N2O5S2/c1-12-4-5-13(16(19)17-14-6-9-24(20,21)11-14)10-15(12)25(22,23)18-7-2-3-8-18/h4-5,10,14H,2-3,6-9,11H2,1H3,(H,17,19)/t14-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 386.50 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 7186323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).