[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone

C18H18N2O5S — CID 90585607

IUPAC[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCCC1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18N2O5S/c21-18(14-6-4-7-15(12-14)20(22)23)19-11-5-8-16(19)13-26(24,25)17-9-2-1-3-10-17/h1-4,6-7,9-10,12,16H,5,8,11,13H2
InChIKeyNOOPNGBTIXAZSO-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.67
Rot. Bonds5

About [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone

[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 90585607) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
PubChem CID90585607
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCCC1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18N2O5S/c21-18(14-6-4-7-15(12-14)20(22)23)19-11-5-8-16(19)13-26(24,25)17-9-2-1-3-10-17/h1-4,6-7,9-10,12,16H,5,8,11,13H2
InChIKeyNOOPNGBTIXAZSO-UHFFFAOYSA-N
XLogP2.67
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.67
H-Bond Donors ≤ 50
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

[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone
CID 90585652
2-[1-(3-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370259
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 90585599
[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 96517884
[2-(methylaminomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 81484224
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 90585651
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 71805873
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 90585694
[1-(3-nitrobenzoyl)piperidin-2-yl]methyl 3-nitrobenzoate
CID 10621651
[(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone
CID 40541675
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 90585697
3-(2-ethylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 54885699

Frequently Asked Questions

What is the IUPAC name of [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone (CID 90585607) is [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CCCC1CS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is NOOPNGBTIXAZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c21-18(14-6-4-7-15(12-14)20(22)23)19-11-5-8-16(19)13-26(24,25)17-9-2-1-3-10-17/h1-4,6-7,9-10,12,16H,5,8,11,13H2.
What are the key properties of [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone?
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 374.42 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 90585607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).