tert-butyl N-[3-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]carbamate

C19H29N3O5S — CID 56534026

IUPACtert-butyl N-[3-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)N2CCN(CCS(C)(=O)=O)CC2)c1
InChIInChI=1S/C19H29N3O5S/c1-19(2,3)27-18(24)20-16-7-5-6-15(14-16)17(23)22-10-8-21(9-11-22)12-13-28(4,25)26/h5-7,14H,8-13H2,1-4H3,(H,20,24)
InChIKeyPNGJYCISZWYMJJ-UHFFFAOYSA-N
MW411.52 g/mol
LogP1.84
Rot. Bonds5

About tert-butyl N-[3-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]carbamate

tert-butyl N-[3-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]carbamate (PubChem CID 56534026) has the molecular formula C19H29N3O5S and a molecular weight of 411.52 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]carbamate
PubChem CID56534026
Molecular FormulaC19H29N3O5S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC Nametert-butyl N-[3-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)N2CCN(CCS(C)(=O)=O)CC2)c1
InChIInChI=1S/C19H29N3O5S/c1-19(2,3)27-18(24)20-16-7-5-6-15(14-16)17(23)22-10-8-21(9-11-22)12-13-28(4,25)26/h5-7,14H,8-13H2,1-4H3,(H,20,24)
InChIKeyPNGJYCISZWYMJJ-UHFFFAOYSA-N
XLogP1.84
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]carbamate (CID 56534026) is tert-butyl N-[3-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(C(=O)N2CCN(CCS(C)(=O)=O)CC2)c1.
What is the InChIKey of tert-butyl N-[3-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]carbamate?
The InChIKey is PNGJYCISZWYMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5S/c1-19(2,3)27-18(24)20-16-7-5-6-15(14-16)17(23)22-10-8-21(9-11-22)12-13-28(4,25)26/h5-7,14H,8-13H2,1-4H3,(H,20,24).
What are the key properties of tert-butyl N-[3-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]carbamate?
tert-butyl N-[3-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]carbamate has a molecular weight of 411.52 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]carbamate is sourced from PubChem (CID 56534026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).