tert-butyl N-[2-(4-fluorophenyl)ethylsulfonyl-piperidin-4-ylmethyl]carbamate

C19H29FN2O4S — CID 69414495

IUPACtert-butyl N-[2-(4-fluorophenyl)ethylsulfonyl-piperidin-4-ylmethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C1CCNCC1)S(=O)(=O)CCc1ccc(F)cc1
InChIInChI=1S/C19H29FN2O4S/c1-19(2,3)26-18(23)22-17(15-8-11-21-12-9-15)27(24,25)13-10-14-4-6-16(20)7-5-14/h4-7,15,17,21H,8-13H2,1-3H3,(H,22,23)
InChIKeyNCUHHMCXUXIDOE-UHFFFAOYSA-N
MW400.52 g/mol
LogP2.63
Rot. Bonds6

About tert-butyl N-[2-(4-fluorophenyl)ethylsulfonyl-piperidin-4-ylmethyl]carbamate

tert-butyl N-[2-(4-fluorophenyl)ethylsulfonyl-piperidin-4-ylmethyl]carbamate (PubChem CID 69414495) has the molecular formula C19H29FN2O4S and a molecular weight of 400.52 g/mol. Its IUPAC name is tert-butyl N-[2-(4-fluorophenyl)ethylsulfonyl-piperidin-4-ylmethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-fluorophenyl)ethylsulfonyl-piperidin-4-ylmethyl]carbamate
PubChem CID69414495
Molecular FormulaC19H29FN2O4S
Molecular Weight400.52 g/mol
Exact Mass400.18
IUPAC Nametert-butyl N-[2-(4-fluorophenyl)ethylsulfonyl-piperidin-4-ylmethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C1CCNCC1)S(=O)(=O)CCc1ccc(F)cc1
InChIInChI=1S/C19H29FN2O4S/c1-19(2,3)26-18(23)22-17(15-8-11-21-12-9-15)27(24,25)13-10-14-4-6-16(20)7-5-14/h4-7,15,17,21H,8-13H2,1-3H3,(H,22,23)
InChIKeyNCUHHMCXUXIDOE-UHFFFAOYSA-N
XLogP2.63
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl [1-(benzylsulfonyl)piperidin-4-yl]methylcarbamate
CID 24761445
Tert-butyl cyclohexyl(phenylsulfonyl)methylcarbamate
CID 11792387
3-[(2-fluorophenyl)methylsulfonyl]-N-[3-(4-methylpiperidin-1-yl)propyl]propanamide
CID 20968435
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[(2-fluorophenyl)methylsulfonyl]propanamide
CID 126458956
tert-butyl N-[benzenesulfonyl-(4-fluorophenyl)methyl]carbamate
CID 11152767
tert-butyl N-[benzenesulfonyl-(2-fluorophenyl)methyl]carbamate
CID 102481543
tert-butyl N-[1-(benzenesulfonyl)-2-(2,4,5-trifluorophenyl)ethyl]carbamate
CID 134959363
tert-butyl N-[benzenesulfonyl-(3-fluorophenyl)methyl]carbamate
CID 164687204
tert-butyl N-[cyclohexyl-(4-methylphenyl)sulfonylmethyl]carbamate
CID 11326090
Tert-butyl (2-methyl-1-tosylpropyl)carbamate
CID 11716863
Tert-butyl 4-[2-[(4-fluorophenyl)methylsulfonylamino]ethyl]piperazine-1-carboxylate
CID 45898190
Tert-butyl 4-(2-((3-fluorophenyl)methylsulfonamido)ethyl)piperazine-1-carboxylate
CID 49677441

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-fluorophenyl)ethylsulfonyl-piperidin-4-ylmethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-fluorophenyl)ethylsulfonyl-piperidin-4-ylmethyl]carbamate (CID 69414495) is tert-butyl N-[2-(4-fluorophenyl)ethylsulfonyl-piperidin-4-ylmethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-fluorophenyl)ethylsulfonyl-piperidin-4-ylmethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-fluorophenyl)ethylsulfonyl-piperidin-4-ylmethyl]carbamate is CC(C)(C)OC(=O)NC(C1CCNCC1)S(=O)(=O)CCc1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[2-(4-fluorophenyl)ethylsulfonyl-piperidin-4-ylmethyl]carbamate?
The InChIKey is NCUHHMCXUXIDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN2O4S/c1-19(2,3)26-18(23)22-17(15-8-11-21-12-9-15)27(24,25)13-10-14-4-6-16(20)7-5-14/h4-7,15,17,21H,8-13H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl N-[2-(4-fluorophenyl)ethylsulfonyl-piperidin-4-ylmethyl]carbamate?
tert-butyl N-[2-(4-fluorophenyl)ethylsulfonyl-piperidin-4-ylmethyl]carbamate has a molecular weight of 400.52 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-fluorophenyl)ethylsulfonyl-piperidin-4-ylmethyl]carbamate is sourced from PubChem (CID 69414495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).