1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-4,4-dimethylpyrrolidin-3-ol

C14H20N2O5S — CID 136538290

IUPAC1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-4,4-dimethylpyrrolidin-3-ol
SMILESCc1cc([N+](=O)[O-])cc(C)c1S(=O)(=O)N1CC(O)C(C)(C)C1
InChIInChI=1S/C14H20N2O5S/c1-9-5-11(16(18)19)6-10(2)13(9)22(20,21)15-7-12(17)14(3,4)8-15/h5-6,12,17H,7-8H2,1-4H3
InChIKeyUAOZZTUAVWKSHF-UHFFFAOYSA-N
MW328.39 g/mol
LogP1.60
Rot. Bonds3

About 1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-4,4-dimethylpyrrolidin-3-ol

1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-4,4-dimethylpyrrolidin-3-ol (PubChem CID 136538290) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is 1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-4,4-dimethylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-4,4-dimethylpyrrolidin-3-ol
PubChem CID136538290
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-4,4-dimethylpyrrolidin-3-ol
SMILESCc1cc([N+](=O)[O-])cc(C)c1S(=O)(=O)N1CC(O)C(C)(C)C1
InChIInChI=1S/C14H20N2O5S/c1-9-5-11(16(18)19)6-10(2)13(9)22(20,21)15-7-12(17)14(3,4)8-15/h5-6,12,17H,7-8H2,1-4H3
InChIKeyUAOZZTUAVWKSHF-UHFFFAOYSA-N
XLogP1.60
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.60
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-(2,6-dimethyl-4-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959462
1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104308
1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
CID 120725892
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride
CID 119980585
(4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 98106436
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine
CID 103576311
2,6-dimethyl-4-nitrobenzenesulfonohydrazide
CID 70663598
methyl 1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
CID 26527975
(3R)-1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104975169
2-amino-6-methyl-4-nitrobenzenesulfonamide
CID 142791442
1-[(4-nitrophenyl)methyl]-4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium
CID 8748116
1-(3-bromo-5-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine
CID 120779052

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-4,4-dimethylpyrrolidin-3-ol?
The IUPAC name of 1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-4,4-dimethylpyrrolidin-3-ol (CID 136538290) is 1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-4,4-dimethylpyrrolidin-3-ol.
What is the SMILES notation for 1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-4,4-dimethylpyrrolidin-3-ol?
The canonical SMILES for 1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-4,4-dimethylpyrrolidin-3-ol is Cc1cc([N+](=O)[O-])cc(C)c1S(=O)(=O)N1CC(O)C(C)(C)C1.
What is the InChIKey of 1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-4,4-dimethylpyrrolidin-3-ol?
The InChIKey is UAOZZTUAVWKSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-9-5-11(16(18)19)6-10(2)13(9)22(20,21)15-7-12(17)14(3,4)8-15/h5-6,12,17H,7-8H2,1-4H3.
What are the key properties of 1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-4,4-dimethylpyrrolidin-3-ol?
1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-4,4-dimethylpyrrolidin-3-ol has a molecular weight of 328.39 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-4,4-dimethylpyrrolidin-3-ol is sourced from PubChem (CID 136538290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).