tert-butyl N-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]carbamate

C27H30ClN3O5S — CID 22710552

IUPACtert-butyl N-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)cc1
InChIInChI=1S/C27H30ClN3O5S/c1-27(2,3)36-26(33)29-18-19-4-6-20(7-5-19)25(32)30-12-14-31(15-13-30)37(34,35)24-11-9-21-16-23(28)10-8-22(21)17-24/h4-11,16-17H,12-15,18H2,1-3H3,(H,29,33)
InChIKeyRTFFPJYTIWKXJY-UHFFFAOYSA-N
MW544.07 g/mol
LogP4.66
Rot. Bonds5

About tert-butyl N-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]carbamate (PubChem CID 22710552) has the molecular formula C27H30ClN3O5S and a molecular weight of 544.07 g/mol. Its IUPAC name is tert-butyl N-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]carbamate
PubChem CID22710552
Molecular FormulaC27H30ClN3O5S
Molecular Weight544.07 g/mol
Exact Mass543.16
IUPAC Nametert-butyl N-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)cc1
InChIInChI=1S/C27H30ClN3O5S/c1-27(2,3)36-26(33)29-18-19-4-6-20(7-5-19)25(32)30-12-14-31(15-13-30)37(34,35)24-11-9-21-16-23(28)10-8-22(21)17-24/h4-11,16-17H,12-15,18H2,1-3H3,(H,29,33)
InChIKeyRTFFPJYTIWKXJY-UHFFFAOYSA-N
XLogP4.66
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.07
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]carbamate
CID 22710865
tert-butyl N-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]carbamate
CID 22727220
tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylate
CID 18761390
tert-butyl N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]phenyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 173183818
[4-[3-(aminomethyl)-2,4-dimethylpentan-3-yl]phenyl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 70278809
tert-butyl N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]carbamate
CID 22627937
tert-butyl N-[[4-(piperidine-1-carbonyl)phenyl]methyl]carbamate
CID 8868940
N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]benzenecarboximidoyl]acetamide
CID 149151874
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 8638842
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(4-pyridin-2-ylphenyl)methanone;hydrochloride
CID 22709607
tert-butyl 2-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]amino]acetate
CID 22627941
4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylic acid
CID 54489815

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]carbamate (CID 22710552) is tert-butyl N-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)cc1.
What is the InChIKey of tert-butyl N-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]carbamate?
The InChIKey is RTFFPJYTIWKXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O5S/c1-27(2,3)36-26(33)29-18-19-4-6-20(7-5-19)25(32)30-12-14-31(15-13-30)37(34,35)24-11-9-21-16-23(28)10-8-22(21)17-24/h4-11,16-17H,12-15,18H2,1-3H3,(H,29,33).
What are the key properties of tert-butyl N-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]carbamate has a molecular weight of 544.07 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]carbamate is sourced from PubChem (CID 22710552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).