tert-butyl 4-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboxylate

C18H29N3O4S — CID 2822274

IUPACtert-butyl 4-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)NCCN2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C18H29N3O4S/c1-15-5-7-16(8-6-15)26(23,24)19-9-10-20-11-13-21(14-12-20)17(22)25-18(2,3)4/h5-8,19H,9-14H2,1-4H3
InChIKeySCVQGFZQJQJIGU-UHFFFAOYSA-N
MW383.51 g/mol
LogP1.83
Rot. Bonds5

About tert-butyl 4-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboxylate (PubChem CID 2822274) has the molecular formula C18H29N3O4S and a molecular weight of 383.51 g/mol. Its IUPAC name is tert-butyl 4-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboxylate
PubChem CID2822274
Molecular FormulaC18H29N3O4S
Molecular Weight383.51 g/mol
Exact Mass383.19
IUPAC Nametert-butyl 4-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)NCCN2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C18H29N3O4S/c1-15-5-7-16(8-6-15)26(23,24)19-9-10-20-11-13-21(14-12-20)17(22)25-18(2,3)4/h5-8,19H,9-14H2,1-4H3
InChIKeySCVQGFZQJQJIGU-UHFFFAOYSA-N
XLogP1.83
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboxylate (CID 2822274) is tert-butyl 4-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboxylate is Cc1ccc(S(=O)(=O)NCCN2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboxylate?
The InChIKey is SCVQGFZQJQJIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4S/c1-15-5-7-16(8-6-15)26(23,24)19-9-10-20-11-13-21(14-12-20)17(22)25-18(2,3)4/h5-8,19H,9-14H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboxylate has a molecular weight of 383.51 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 2822274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).