2-chloro-5-(4,4-difluoropiperidine-1-carbonyl)benzenesulfinate;N-methylhydroxylamine

C13H16ClF2N2O4S- — CID 158838647

IUPAC2-chloro-5-(4,4-difluoropiperidine-1-carbonyl)benzenesulfinate;N-methylhydroxylamine
SMILESCNO.O=C(c1ccc(Cl)c(S(=O)[O-])c1)N1CCC(F)(F)CC1
InChIInChI=1S/C12H12ClF2NO3S.CH5NO/c13-9-2-1-8(7-10(9)20(18)19)11(17)16-5-3-12(14,15)4-6-16;1-2-3/h1-2,7H,3-6H2,(H,18,19);2-3H,1H3/p-1
InChIKeyNBUSJFJYCFUPLT-UHFFFAOYSA-M
MW369.80 g/mol
LogP2.04
Rot. Bonds2

About 2-chloro-5-(4,4-difluoropiperidine-1-carbonyl)benzenesulfinate;N-methylhydroxylamine

2-chloro-5-(4,4-difluoropiperidine-1-carbonyl)benzenesulfinate;N-methylhydroxylamine (PubChem CID 158838647) has the molecular formula C13H16ClF2N2O4S- and a molecular weight of 369.80 g/mol. Its IUPAC name is 2-chloro-5-(4,4-difluoropiperidine-1-carbonyl)benzenesulfinate;N-methylhydroxylamine.

Molecular Properties

Compound Name2-chloro-5-(4,4-difluoropiperidine-1-carbonyl)benzenesulfinate;N-methylhydroxylamine
PubChem CID158838647
Molecular FormulaC13H16ClF2N2O4S-
Molecular Weight369.80 g/mol
Exact Mass369.05
IUPAC Name2-chloro-5-(4,4-difluoropiperidine-1-carbonyl)benzenesulfinate;N-methylhydroxylamine
SMILESCNO.O=C(c1ccc(Cl)c(S(=O)[O-])c1)N1CCC(F)(F)CC1
InChIInChI=1S/C12H12ClF2NO3S.CH5NO/c13-9-2-1-8(7-10(9)20(18)19)11(17)16-5-3-12(14,15)4-6-16;1-2-3/h1-2,7H,3-6H2,(H,18,19);2-3H,1H3/p-1
InChIKeyNBUSJFJYCFUPLT-UHFFFAOYSA-M
XLogP2.04
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-(morpholine-4-carbonyl)benzenesulfinate;N-methylhydroxylamine
CID 159518686
2-chloro-5-(piperidine-1-carbonyl)benzenesulfinic acid
CID 118965914
(3,4-dichlorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80707064
(3,4-dichlorophenyl)-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 1479964
(5-amino-2-chlorophenyl)-(4,4-difluoropiperidin-1-yl)methanone
CID 142611641
(6-bromo-5-chloronaphthalen-2-yl)-(4,4-difluoropiperidin-1-yl)methanone
CID 126602255
propan-2-yl 4-chloro-3-[(4,4-difluoropiperidine-1-carbonyl)amino]benzoate
CID 118786429
(3-chloro-4-piperazin-1-ylphenyl)-(4-fluoro-4-methylpiperidin-1-yl)methanone
CID 174193797
(4-chloro-3-methylphenyl)-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone
CID 86781380
(4,4-difluoropiperidin-1-yl)-(2,6-dimethyl-4-pyridinyl)methanone
CID 77094058
(2-tert-butyl-4-pyridinyl)-(4,4-difluoropiperidin-1-yl)methanone
CID 155245200
2-bromo-4-(4,4-difluoropiperidine-1-carbonyl)benzonitrile
CID 170172579

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(4,4-difluoropiperidine-1-carbonyl)benzenesulfinate;N-methylhydroxylamine?
The IUPAC name of 2-chloro-5-(4,4-difluoropiperidine-1-carbonyl)benzenesulfinate;N-methylhydroxylamine (CID 158838647) is 2-chloro-5-(4,4-difluoropiperidine-1-carbonyl)benzenesulfinate;N-methylhydroxylamine.
What is the SMILES notation for 2-chloro-5-(4,4-difluoropiperidine-1-carbonyl)benzenesulfinate;N-methylhydroxylamine?
The canonical SMILES for 2-chloro-5-(4,4-difluoropiperidine-1-carbonyl)benzenesulfinate;N-methylhydroxylamine is CNO.O=C(c1ccc(Cl)c(S(=O)[O-])c1)N1CCC(F)(F)CC1.
What is the InChIKey of 2-chloro-5-(4,4-difluoropiperidine-1-carbonyl)benzenesulfinate;N-methylhydroxylamine?
The InChIKey is NBUSJFJYCFUPLT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12ClF2NO3S.CH5NO/c13-9-2-1-8(7-10(9)20(18)19)11(17)16-5-3-12(14,15)4-6-16;1-2-3/h1-2,7H,3-6H2,(H,18,19);2-3H,1H3/p-1.
What are the key properties of 2-chloro-5-(4,4-difluoropiperidine-1-carbonyl)benzenesulfinate;N-methylhydroxylamine?
2-chloro-5-(4,4-difluoropiperidine-1-carbonyl)benzenesulfinate;N-methylhydroxylamine has a molecular weight of 369.80 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(4,4-difluoropiperidine-1-carbonyl)benzenesulfinate;N-methylhydroxylamine is sourced from PubChem (CID 158838647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).