N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide

C16H21N3O5S — CID 7111259

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCN(C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H21N3O5S/c1-17(13-6-9-25(23,24)11-13)16(20)12-4-5-14(15(10-12)19(21)22)18-7-2-3-8-18/h4-5,10,13H,2-3,6-9,11H2,1H3/t13-/m0/s1
InChIKeyXBVCVPXLNAHNST-ZDUSSCGKSA-N
MW367.43 g/mol
LogP1.45
Rot. Bonds4

About N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 7111259) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID7111259
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCN(C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H21N3O5S/c1-17(13-6-9-25(23,24)11-13)16(20)12-4-5-14(15(10-12)19(21)22)18-7-2-3-8-18/h4-5,10,13H,2-3,6-9,11H2,1H3/t13-/m0/s1
InChIKeyXBVCVPXLNAHNST-ZDUSSCGKSA-N
XLogP1.45
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 129419142
N-cyclohexyl-N-methyl-4-morpholin-4-yl-3-nitrobenzamide
CID 2969969
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-4-nitrobenzamide
CID 7064223
[4-[4-(azepan-1-yl)-3-nitrobenzoyl]piperazin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone
CID 25328346
N-cyclopropyl-N-(4-methylcyclohexyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55594956
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
2-[cyclopropyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]propanoic acid
CID 119202612
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-nitrobenzamide
CID 7259784
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 109249417
N-(1,1-dioxothiolan-3-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 16824424
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 51466242
N,N-dimethyl-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 25347780

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 7111259) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide is CN(C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is XBVCVPXLNAHNST-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-17(13-6-9-25(23,24)11-13)16(20)12-4-5-14(15(10-12)19(21)22)18-7-2-3-8-18/h4-5,10,13H,2-3,6-9,11H2,1H3/t13-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 367.43 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 7111259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).