1-(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-2-ethylpyrrolidine

C13H17ClN2O4S — CID 81041435

IUPAC1-(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-2-ethylpyrrolidine
SMILESCCC1CCCN1S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C
InChIInChI=1S/C13H17ClN2O4S/c1-3-10-5-4-6-15(10)21(19,20)13-8-12(16(17)18)11(14)7-9(13)2/h7-8,10H,3-6H2,1-2H3
InChIKeyROABHHDLEBCYCD-UHFFFAOYSA-N
MW332.81 g/mol
LogP3.12
Rot. Bonds4

About 1-(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-2-ethylpyrrolidine

1-(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-2-ethylpyrrolidine (PubChem CID 81041435) has the molecular formula C13H17ClN2O4S and a molecular weight of 332.81 g/mol. Its IUPAC name is 1-(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-2-ethylpyrrolidine.

Molecular Properties

Compound Name1-(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-2-ethylpyrrolidine
PubChem CID81041435
Molecular FormulaC13H17ClN2O4S
Molecular Weight332.81 g/mol
Exact Mass332.06
IUPAC Name1-(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-2-ethylpyrrolidine
SMILESCCC1CCCN1S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C
InChIInChI=1S/C13H17ClN2O4S/c1-3-10-5-4-6-15(10)21(19,20)13-8-12(16(17)18)11(14)7-9(13)2/h7-8,10H,3-6H2,1-2H3
InChIKeyROABHHDLEBCYCD-UHFFFAOYSA-N
XLogP3.12
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[(2R)-1-(4-fluoro-2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 103943148
3-(2-ethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline
CID 62164357
[(2S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 79027928
4-chloro-N-(cyclopropylmethyl)-2-methyl-5-nitrobenzenesulfonamide
CID 80709341
3-chloro-4-(2-ethylpyrrolidin-1-yl)sulfonylaniline
CID 54882929
[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 115312408
3-(2-ethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid
CID 60973510
1-(3,4-dimethylphenyl)sulfonyl-2-ethylpyrrolidine
CID 110429015
1-(5-ethoxy-2,4-dimethylphenyl)sulfonyl-2-ethylpiperidine
CID 66486193
1-(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine
CID 115767003
3-(2-ethylpyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid
CID 60973394
1-(4-bromo-2-chlorophenyl)sulfonyl-2-ethylpiperidine
CID 42999354

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-2-ethylpyrrolidine?
The IUPAC name of 1-(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-2-ethylpyrrolidine (CID 81041435) is 1-(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-2-ethylpyrrolidine.
What is the SMILES notation for 1-(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-2-ethylpyrrolidine?
The canonical SMILES for 1-(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-2-ethylpyrrolidine is CCC1CCCN1S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C.
What is the InChIKey of 1-(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-2-ethylpyrrolidine?
The InChIKey is ROABHHDLEBCYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4S/c1-3-10-5-4-6-15(10)21(19,20)13-8-12(16(17)18)11(14)7-9(13)2/h7-8,10H,3-6H2,1-2H3.
What are the key properties of 1-(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-2-ethylpyrrolidine?
1-(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-2-ethylpyrrolidine has a molecular weight of 332.81 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-2-ethylpyrrolidine is sourced from PubChem (CID 81041435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).