tert-butyl 4-[2-[ethyl(methylsulfonyl)amino]-1-(2-fluorophenyl)ethyl]piperazine-1-carboxylate

C20H32FN3O4S — CID 58786706

IUPACtert-butyl 4-[2-[ethyl(methylsulfonyl)amino]-1-(2-fluorophenyl)ethyl]piperazine-1-carboxylate
SMILESCCN(CC(c1ccccc1F)N1CCN(C(=O)OC(C)(C)C)CC1)S(C)(=O)=O
InChIInChI=1S/C20H32FN3O4S/c1-6-24(29(5,26)27)15-18(16-9-7-8-10-17(16)21)22-11-13-23(14-12-22)19(25)28-20(2,3)4/h7-10,18H,6,11-15H2,1-5H3
InChIKeyGZISCCRKFWKTGI-UHFFFAOYSA-N
MW429.56 g/mol
LogP2.70
Rot. Bonds6

About tert-butyl 4-[2-[ethyl(methylsulfonyl)amino]-1-(2-fluorophenyl)ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[ethyl(methylsulfonyl)amino]-1-(2-fluorophenyl)ethyl]piperazine-1-carboxylate (PubChem CID 58786706) has the molecular formula C20H32FN3O4S and a molecular weight of 429.56 g/mol. Its IUPAC name is tert-butyl 4-[2-[ethyl(methylsulfonyl)amino]-1-(2-fluorophenyl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[ethyl(methylsulfonyl)amino]-1-(2-fluorophenyl)ethyl]piperazine-1-carboxylate
PubChem CID58786706
Molecular FormulaC20H32FN3O4S
Molecular Weight429.56 g/mol
Exact Mass429.21
IUPAC Nametert-butyl 4-[2-[ethyl(methylsulfonyl)amino]-1-(2-fluorophenyl)ethyl]piperazine-1-carboxylate
SMILESCCN(CC(c1ccccc1F)N1CCN(C(=O)OC(C)(C)C)CC1)S(C)(=O)=O
InChIInChI=1S/C20H32FN3O4S/c1-6-24(29(5,26)27)15-18(16-9-7-8-10-17(16)21)22-11-13-23(14-12-22)19(25)28-20(2,3)4/h7-10,18H,6,11-15H2,1-5H3
InChIKeyGZISCCRKFWKTGI-UHFFFAOYSA-N
XLogP2.70
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[2-(diethylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 58786604
2-(2-fluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 2762218
tert-butyl 4-[(Z)-3-[ethyl(propanoyl)amino]-1-(2-fluorophenyl)prop-2-enyl]piperazine-1-carboxylate
CID 142156609
tert-butyl 4-[2-amino-1-(2-bromophenyl)ethyl]piperazine-1-carboxylate
CID 104933462
tert-butyl 4-[2-(dipropylamino)-1-phenylethyl]piperazine-1-carboxylate
CID 58786483
tert-butyl 4-[(1R)-2-amino-1-phenylethyl]piperazine-1-carboxylate
CID 51623312
tert-butyl 4-(3-hydroxy-1-phenylpropyl)piperazine-1-carboxylate
CID 142661174
tert-butyl 4-[1-(2-fluorophenyl)prop-2-enylsulfonylmethyl]piperidine-1-carboxylate
CID 174466609
tert-butyl 4-(1-oxo-3-phenylpropan-2-yl)piperazine-1-carboxylate
CID 58786686
tert-butyl 3-[1-(2-fluorophenyl)ethylamino]azetidine-1-carboxylate
CID 63302812
tert-butyl 4-[2-acetamido-1-(2-chlorophenyl)ethyl]piperazine-1-carboxylate
CID 58786608
tert-butyl 4-[1-(2-bromophenyl)ethyl]piperazine-1-carboxylate
CID 169409829

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[ethyl(methylsulfonyl)amino]-1-(2-fluorophenyl)ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[ethyl(methylsulfonyl)amino]-1-(2-fluorophenyl)ethyl]piperazine-1-carboxylate (CID 58786706) is tert-butyl 4-[2-[ethyl(methylsulfonyl)amino]-1-(2-fluorophenyl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[ethyl(methylsulfonyl)amino]-1-(2-fluorophenyl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[ethyl(methylsulfonyl)amino]-1-(2-fluorophenyl)ethyl]piperazine-1-carboxylate is CCN(CC(c1ccccc1F)N1CCN(C(=O)OC(C)(C)C)CC1)S(C)(=O)=O.
What is the InChIKey of tert-butyl 4-[2-[ethyl(methylsulfonyl)amino]-1-(2-fluorophenyl)ethyl]piperazine-1-carboxylate?
The InChIKey is GZISCCRKFWKTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN3O4S/c1-6-24(29(5,26)27)15-18(16-9-7-8-10-17(16)21)22-11-13-23(14-12-22)19(25)28-20(2,3)4/h7-10,18H,6,11-15H2,1-5H3.
What are the key properties of tert-butyl 4-[2-[ethyl(methylsulfonyl)amino]-1-(2-fluorophenyl)ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[ethyl(methylsulfonyl)amino]-1-(2-fluorophenyl)ethyl]piperazine-1-carboxylate has a molecular weight of 429.56 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[ethyl(methylsulfonyl)amino]-1-(2-fluorophenyl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 58786706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).