3-(3-methylpyrrolidine-1-carbonyl)-5-nitrobenzenesulfonamide

C12H15N3O5S — CID 65388778

IUPAC3-(3-methylpyrrolidine-1-carbonyl)-5-nitrobenzenesulfonamide
SMILESCC1CCN(C(=O)c2cc([N+](=O)[O-])cc(S(N)(=O)=O)c2)C1
InChIInChI=1S/C12H15N3O5S/c1-8-2-3-14(7-8)12(16)9-4-10(15(17)18)6-11(5-9)21(13,19)20/h4-6,8H,2-3,7H2,1H3,(H2,13,19,20)
InChIKeyBSXYTSFMTISFKR-UHFFFAOYSA-N
MW313.33 g/mol
LogP0.72
Rot. Bonds3

About 3-(3-methylpyrrolidine-1-carbonyl)-5-nitrobenzenesulfonamide

3-(3-methylpyrrolidine-1-carbonyl)-5-nitrobenzenesulfonamide (PubChem CID 65388778) has the molecular formula C12H15N3O5S and a molecular weight of 313.33 g/mol. Its IUPAC name is 3-(3-methylpyrrolidine-1-carbonyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-(3-methylpyrrolidine-1-carbonyl)-5-nitrobenzenesulfonamide
PubChem CID65388778
Molecular FormulaC12H15N3O5S
Molecular Weight313.33 g/mol
Exact Mass313.07
IUPAC Name3-(3-methylpyrrolidine-1-carbonyl)-5-nitrobenzenesulfonamide
SMILESCC1CCN(C(=O)c2cc([N+](=O)[O-])cc(S(N)(=O)=O)c2)C1
InChIInChI=1S/C12H15N3O5S/c1-8-2-3-14(7-8)12(16)9-4-10(15(17)18)6-11(5-9)21(13,19)20/h4-6,8H,2-3,7H2,1H3,(H2,13,19,20)
InChIKeyBSXYTSFMTISFKR-UHFFFAOYSA-N
XLogP0.72
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[1-(3,5-dinitrobenzoyl)pyrrolidin-3-yl] methanesulfonate
CID 76732378
[(3S)-1-(3,5-dinitrobenzoyl)pyrrolidin-3-yl] methanesulfonate;sulfane
CID 158143315
N-(2-methylcyclopropyl)-3-nitro-5-sulfamoylbenzamide
CID 65386158
(3-ethenyl-5-nitrophenyl)-(4-methylpiperidin-1-yl)methanone
CID 171662754
3-nitro-5-(3-sulfamoylpiperidine-1-carbonyl)benzoic acid
CID 155962765
4-bromo-3-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 62732706
(3-hydroxypyrrolidin-1-yl)-(3-methyl-5-nitrophenyl)methanone
CID 113396275
(4-amino-3-chloro-5-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62160321
(3-fluoro-5-nitrophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114679873
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
[(3R)-3-aminopyrrolidin-1-yl]-(3-chloro-5-nitrophenyl)methanone;hydrochloride
CID 119409615

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylpyrrolidine-1-carbonyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 3-(3-methylpyrrolidine-1-carbonyl)-5-nitrobenzenesulfonamide (CID 65388778) is 3-(3-methylpyrrolidine-1-carbonyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-(3-methylpyrrolidine-1-carbonyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-(3-methylpyrrolidine-1-carbonyl)-5-nitrobenzenesulfonamide is CC1CCN(C(=O)c2cc([N+](=O)[O-])cc(S(N)(=O)=O)c2)C1.
What is the InChIKey of 3-(3-methylpyrrolidine-1-carbonyl)-5-nitrobenzenesulfonamide?
The InChIKey is BSXYTSFMTISFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S/c1-8-2-3-14(7-8)12(16)9-4-10(15(17)18)6-11(5-9)21(13,19)20/h4-6,8H,2-3,7H2,1H3,(H2,13,19,20).
What are the key properties of 3-(3-methylpyrrolidine-1-carbonyl)-5-nitrobenzenesulfonamide?
3-(3-methylpyrrolidine-1-carbonyl)-5-nitrobenzenesulfonamide has a molecular weight of 313.33 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpyrrolidine-1-carbonyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 65388778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).