(3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate

C18H20ClN3O7S — CID 3983157

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1noc(C)c1COC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C18H20ClN3O7S/c1-11-15(12(2)29-20-11)10-28-18(23)13-5-7-21(8-6-13)30(26,27)17-9-14(22(24)25)3-4-16(17)19/h3-4,9,13H,5-8,10H2,1-2H3
InChIKeyBFPPHVPBKQVWOX-UHFFFAOYSA-N
MW457.89 g/mol
LogP3.00
Rot. Bonds6

About (3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 3983157) has the molecular formula C18H20ClN3O7S and a molecular weight of 457.89 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID3983157
Molecular FormulaC18H20ClN3O7S
Molecular Weight457.89 g/mol
Exact Mass457.07
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1noc(C)c1COC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C18H20ClN3O7S/c1-11-15(12(2)29-20-11)10-28-18(23)13-5-7-21(8-6-13)30(26,27)17-9-14(22(24)25)3-4-16(17)19/h3-4,9,13H,5-8,10H2,1-2H3
InChIKeyBFPPHVPBKQVWOX-UHFFFAOYSA-N
XLogP3.00
TPSA132.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.89
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(4-fluorophenyl)-2-oxoethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
CID 4233915
1-(2-chloro-5-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031991
ethyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 4089047
1-(2-chloro-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 29034322
1-(2-chloro-5-nitrophenyl)sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 4316624
1-(2-chloro-5-nitrophenyl)sulfonyl-3-methoxypyrrolidine
CID 103532779
4-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 55621643
1-(2-chloro-5-nitrophenyl)sulfonyl-N-cyclopentylpiperidine-4-carboxamide
CID 4798614
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 46659654
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 4012581
(3R)-1-(2-chloro-5-nitrophenyl)sulfonylpiperidin-3-amine
CID 28522353
methyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 59548944

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate (CID 3983157) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate is Cc1noc(C)c1COC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is BFPPHVPBKQVWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O7S/c1-11-15(12(2)29-20-11)10-28-18(23)13-5-7-21(8-6-13)30(26,27)17-9-14(22(24)25)3-4-16(17)19/h3-4,9,13H,5-8,10H2,1-2H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 457.89 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 3983157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).