tert-butyl (3S)-3-(4-chloro-6-methylpyrimidin-2-yl)sulfonylpiperidine-1-carboxylate

C15H22ClN3O4S — CID 97176770

IUPACtert-butyl (3S)-3-(4-chloro-6-methylpyrimidin-2-yl)sulfonylpiperidine-1-carboxylate
SMILESCc1cc(Cl)nc(S(=O)(=O)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C15H22ClN3O4S/c1-10-8-12(16)18-13(17-10)24(21,22)11-6-5-7-19(9-11)14(20)23-15(2,3)4/h8,11H,5-7,9H2,1-4H3/t11-/m0/s1
InChIKeyLOUNGHLUEIKYFP-NSHDSACASA-N
MW375.88 g/mol
LogP2.61
Rot. Bonds2

About tert-butyl (3S)-3-(4-chloro-6-methylpyrimidin-2-yl)sulfonylpiperidine-1-carboxylate

tert-butyl (3S)-3-(4-chloro-6-methylpyrimidin-2-yl)sulfonylpiperidine-1-carboxylate (PubChem CID 97176770) has the molecular formula C15H22ClN3O4S and a molecular weight of 375.88 g/mol. Its IUPAC name is tert-butyl (3S)-3-(4-chloro-6-methylpyrimidin-2-yl)sulfonylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(4-chloro-6-methylpyrimidin-2-yl)sulfonylpiperidine-1-carboxylate
PubChem CID97176770
Molecular FormulaC15H22ClN3O4S
Molecular Weight375.88 g/mol
Exact Mass375.10
IUPAC Nametert-butyl (3S)-3-(4-chloro-6-methylpyrimidin-2-yl)sulfonylpiperidine-1-carboxylate
SMILESCc1cc(Cl)nc(S(=O)(=O)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C15H22ClN3O4S/c1-10-8-12(16)18-13(17-10)24(21,22)11-6-5-7-19(9-11)14(20)23-15(2,3)4/h8,11H,5-7,9H2,1-4H3/t11-/m0/s1
InChIKeyLOUNGHLUEIKYFP-NSHDSACASA-N
XLogP2.61
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)sulfonylpyrrolidine-1-carboxylate
CID 71634303
tert-butyl (3S)-3-(4-chloro-5-methylpyrimidin-2-yl)sulfonylpiperidine-1-carboxylate
CID 97176108
tert-butyl (3S)-3-(2-chloropyrimidin-4-yl)sulfonylpiperidine-1-carboxylate
CID 97171838
tert-butyl (3R)-3-(5-fluoropyrimidin-2-yl)sulfonylpiperidine-1-carboxylate
CID 97171851
tert-butyl (3R)-3-[(5-methyl-2-pyridinyl)sulfonyl]piperidine-1-carboxylate
CID 97176448
tert-butyl (3R)-3-(6-chloro-2-methylpyrimidin-4-yl)piperidine-1-carboxylate
CID 95970009
tert-butyl (3S)-3-quinoxalin-2-ylsulfonylpiperidine-1-carboxylate
CID 97171844
tert-butyl (3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidine-1-carboxylate
CID 146286115
tert-butyl (3S)-3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]piperidine-1-carboxylate
CID 71646723
tert-butyl (3R)-3-[(S)-(4-chloro-6-methylpyrimidin-2-yl)sulfinyl]pyrrolidine-1-carboxylate
CID 97176779
tert-butyl (3R)-3-(4-chloro-6-methylpyrimidin-2-yl)sulfinylpyrrolidine-1-carboxylate
CID 71634756
tert-butyl (3S)-3-[(R)-(4-chloro-6-methylpyrimidin-2-yl)sulfinyl]pyrrolidine-1-carboxylate
CID 97176782

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(4-chloro-6-methylpyrimidin-2-yl)sulfonylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(4-chloro-6-methylpyrimidin-2-yl)sulfonylpiperidine-1-carboxylate (CID 97176770) is tert-butyl (3S)-3-(4-chloro-6-methylpyrimidin-2-yl)sulfonylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(4-chloro-6-methylpyrimidin-2-yl)sulfonylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(4-chloro-6-methylpyrimidin-2-yl)sulfonylpiperidine-1-carboxylate is Cc1cc(Cl)nc(S(=O)(=O)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl (3S)-3-(4-chloro-6-methylpyrimidin-2-yl)sulfonylpiperidine-1-carboxylate?
The InChIKey is LOUNGHLUEIKYFP-NSHDSACASA-N. The full InChI is InChI=1S/C15H22ClN3O4S/c1-10-8-12(16)18-13(17-10)24(21,22)11-6-5-7-19(9-11)14(20)23-15(2,3)4/h8,11H,5-7,9H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(4-chloro-6-methylpyrimidin-2-yl)sulfonylpiperidine-1-carboxylate?
tert-butyl (3S)-3-(4-chloro-6-methylpyrimidin-2-yl)sulfonylpiperidine-1-carboxylate has a molecular weight of 375.88 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(4-chloro-6-methylpyrimidin-2-yl)sulfonylpiperidine-1-carboxylate is sourced from PubChem (CID 97176770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).