tert-butyl 4-[1-[4-(3-methoxyphenyl)sulfonylphenyl]ethyl]piperazine-1-carboxylate

C24H32N2O5S — CID 178027182

IUPACtert-butyl 4-[1-[4-(3-methoxyphenyl)sulfonylphenyl]ethyl]piperazine-1-carboxylate
SMILESCOc1cccc(S(=O)(=O)c2ccc(C(C)N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1
InChIInChI=1S/C24H32N2O5S/c1-18(25-13-15-26(16-14-25)23(27)31-24(2,3)4)19-9-11-21(12-10-19)32(28,29)22-8-6-7-20(17-22)30-5/h6-12,17-18H,13-16H2,1-5H3
InChIKeyYICOCHZWFARMFW-UHFFFAOYSA-N
MW460.60 g/mol
LogP4.14
Rot. Bonds5

About tert-butyl 4-[1-[4-(3-methoxyphenyl)sulfonylphenyl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[1-[4-(3-methoxyphenyl)sulfonylphenyl]ethyl]piperazine-1-carboxylate (PubChem CID 178027182) has the molecular formula C24H32N2O5S and a molecular weight of 460.60 g/mol. Its IUPAC name is tert-butyl 4-[1-[4-(3-methoxyphenyl)sulfonylphenyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[4-(3-methoxyphenyl)sulfonylphenyl]ethyl]piperazine-1-carboxylate
PubChem CID178027182
Molecular FormulaC24H32N2O5S
Molecular Weight460.60 g/mol
Exact Mass460.20
IUPAC Nametert-butyl 4-[1-[4-(3-methoxyphenyl)sulfonylphenyl]ethyl]piperazine-1-carboxylate
SMILESCOc1cccc(S(=O)(=O)c2ccc(C(C)N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1
InChIInChI=1S/C24H32N2O5S/c1-18(25-13-15-26(16-14-25)23(27)31-24(2,3)4)19-9-11-21(12-10-19)32(28,29)22-8-6-7-20(17-22)30-5/h6-12,17-18H,13-16H2,1-5H3
InChIKeyYICOCHZWFARMFW-UHFFFAOYSA-N
XLogP4.14
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[bis(4-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 171985225
tert-butyl 4-[1-(4-chlorophenyl)ethyl]piperazine-1-carboxylate;formonitrile
CID 142156796
2-(6-methoxynaphthalen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 70916227
tert-butyl 4-[1-[4-(4-chlorophenyl)phenyl]ethyl]piperazine-1-carboxylate;methyl formate
CID 142599106
tert-butyl 4-(1-quinolin-7-ylethyl)piperazine-1-carboxylate
CID 142414052
tert-butyl 4-[(1R)-2-amino-1-(4-methoxyphenyl)ethyl]piperazine-1-carboxylate
CID 28703897
tert-butyl 4-(1-thiophen-2-ylethyl)piperazine-1-carboxylate
CID 71633459
tert-butyl 4-[1,2-bis(4-methoxyphenyl)ethyl]piperazine-1-carboxylate;ethane
CID 143935572
tert-butyl 4-(3-methoxyanilino)piperidine-1-carboxylate
CID 22557965
tert-butyl 4-[5-[(3-methoxyphenyl)sulfonylmethyl]-2-(trifluoromethoxy)phenyl]piperazine-1-carboxylate
CID 58223218
1-(benzenesulfonyl)-4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine
CID 95760565
(2R)-2-amino-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119877596

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[4-(3-methoxyphenyl)sulfonylphenyl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[4-(3-methoxyphenyl)sulfonylphenyl]ethyl]piperazine-1-carboxylate (CID 178027182) is tert-butyl 4-[1-[4-(3-methoxyphenyl)sulfonylphenyl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[4-(3-methoxyphenyl)sulfonylphenyl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[4-(3-methoxyphenyl)sulfonylphenyl]ethyl]piperazine-1-carboxylate is COc1cccc(S(=O)(=O)c2ccc(C(C)N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1.
What is the InChIKey of tert-butyl 4-[1-[4-(3-methoxyphenyl)sulfonylphenyl]ethyl]piperazine-1-carboxylate?
The InChIKey is YICOCHZWFARMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5S/c1-18(25-13-15-26(16-14-25)23(27)31-24(2,3)4)19-9-11-21(12-10-19)32(28,29)22-8-6-7-20(17-22)30-5/h6-12,17-18H,13-16H2,1-5H3.
What are the key properties of tert-butyl 4-[1-[4-(3-methoxyphenyl)sulfonylphenyl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[1-[4-(3-methoxyphenyl)sulfonylphenyl]ethyl]piperazine-1-carboxylate has a molecular weight of 460.60 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[4-(3-methoxyphenyl)sulfonylphenyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 178027182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).