tert-butyl 3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate

C20H29ClN2O4S — CID 146372867

IUPACtert-butyl 3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
SMILESCc1cc(Cl)ccc1C1CCN(S(=O)(=O)C2CN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C20H29ClN2O4S/c1-14-11-16(21)5-6-18(14)15-7-9-23(10-8-15)28(25,26)17-12-22(13-17)19(24)27-20(2,3)4/h5-6,11,15,17H,7-10,12-13H2,1-4H3
InChIKeyWIMGHRXLIXXIBF-UHFFFAOYSA-N
MW428.98 g/mol
LogP3.78
Rot. Bonds3

About tert-butyl 3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate

tert-butyl 3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate (PubChem CID 146372867) has the molecular formula C20H29ClN2O4S and a molecular weight of 428.98 g/mol. Its IUPAC name is tert-butyl 3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
PubChem CID146372867
Molecular FormulaC20H29ClN2O4S
Molecular Weight428.98 g/mol
Exact Mass428.15
IUPAC Nametert-butyl 3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
SMILESCc1cc(Cl)ccc1C1CCN(S(=O)(=O)C2CN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C20H29ClN2O4S/c1-14-11-16(21)5-6-18(14)15-7-9-23(10-8-15)28(25,26)17-12-22(13-17)19(24)27-20(2,3)4/h5-6,11,15,17H,7-10,12-13H2,1-4H3
InChIKeyWIMGHRXLIXXIBF-UHFFFAOYSA-N
XLogP3.78
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.98
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
CID 146373088
Tert-butyl 4-[[4-[(6-chloro-3,4-dihydronaphthalen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]piperidine-1-carboxylate
CID 17798573
tert-butyl (3S)-3-(3,4-dichlorophenyl)-3-(methylsulfonylmethyl)piperidine-1-carboxylate
CID 46245021
4-(5-Chloro-2-methyl-phenyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 57614088
Tert-butyl 3-(3,4-dichlorophenyl)-3-(methylsulfonylmethyl)piperidine-1-carboxylate
CID 68653534
Tert-butyl 4-(4-chloro-2-methylphenyl)piperidine-1-carboxylate
CID 71163143
tert-Butyl 4-((3-chlorophenyl)methylsulfonamido)piperidine-1-carboxylate
CID 71629901
Tertiary butyl 3-(1-(3,4-dichlorophenyl)-2-(methylsulfonyl)ethyl)azetidine-1-carboxylate
CID 86722612
Tert-butyl 4-[(3-chlorophenyl)methylsulfonyl-ethylamino]piperidine-1-carboxylate
CID 118183041
Tert-butyl 4-[2-(4-chlorophenyl)ethyl-(2-sulfamoylethyl)amino]piperidine-1-carboxylate
CID 121410334
Tert-butyl 4-[(4-chloro-2-methylphenyl)methyl]piperidine-1-carboxylate
CID 138608833
Tert-butyl 4-[2-(3-chlorophenyl)propylsulfamoyl]piperidine-1-carboxylate
CID 140287115

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate (CID 146372867) is tert-butyl 3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate is Cc1cc(Cl)ccc1C1CCN(S(=O)(=O)C2CN(C(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of tert-butyl 3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate?
The InChIKey is WIMGHRXLIXXIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O4S/c1-14-11-16(21)5-6-18(14)15-7-9-23(10-8-15)28(25,26)17-12-22(13-17)19(24)27-20(2,3)4/h5-6,11,15,17H,7-10,12-13H2,1-4H3.
What are the key properties of tert-butyl 3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate?
tert-butyl 3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate has a molecular weight of 428.98 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate is sourced from PubChem (CID 146372867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).