tert-butyl 2-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]amino]acetate

C27H36ClN3O5S — CID 22627941

IUPACtert-butyl 2-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)CC1
InChIInChI=1S/C27H36ClN3O5S/c1-27(2,3)36-25(32)18-29-23-9-5-19(6-10-23)26(33)30-12-14-31(15-13-30)37(34,35)24-11-7-20-16-22(28)8-4-21(20)17-24/h4,7-8,11,16-17,19,23,29H,5-6,9-10,12-15,18H2,1-3H3
InChIKeyDAXRKOXDQHTMIZ-UHFFFAOYSA-N
MW550.12 g/mol
LogP3.82
Rot. Bonds6

About tert-butyl 2-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]amino]acetate

tert-butyl 2-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]amino]acetate (PubChem CID 22627941) has the molecular formula C27H36ClN3O5S and a molecular weight of 550.12 g/mol. Its IUPAC name is tert-butyl 2-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]amino]acetate
PubChem CID22627941
Molecular FormulaC27H36ClN3O5S
Molecular Weight550.12 g/mol
Exact Mass549.21
IUPAC Nametert-butyl 2-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)CC1
InChIInChI=1S/C27H36ClN3O5S/c1-27(2,3)36-25(32)18-29-23-9-5-19(6-10-23)26(33)30-12-14-31(15-13-30)37(34,35)24-11-7-20-16-22(28)8-4-21(20)17-24/h4,7-8,11,16-17,19,23,29H,5-6,9-10,12-15,18H2,1-3H3
InChIKeyDAXRKOXDQHTMIZ-UHFFFAOYSA-N
XLogP3.82
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.12
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]amino]acetate with MolForge

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Related Compounds

tert-butyl N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]carbamate
CID 22627937
tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylate
CID 18761390
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-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]-N-(1H-imidazol-2-yl)carbamate
CID 70277569
tert-butyl N-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]carbamate
CID 22727220
4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexane-1-carboximidamide
CID 22628232
1-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]-1-sulfanylurea
CID 57259824
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-[[1-[(2-methylpropan-2-yl)oxy]-4-(oxomethylidene)imidazolidin-2-ylidene]amino]cyclohexyl]methanone
CID 176527041
tert-butyl N-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]carbamate
CID 22710552
4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]piperidine-1-carboximidamide;hydrochloride
CID 22627950
cyclopropyl-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpiperazin-1-yl]methanone
CID 110817546
4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylic acid
CID 54489815

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]amino]acetate (CID 22627941) is tert-butyl 2-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]amino]acetate is CC(C)(C)OC(=O)CNC1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)CC1.
What is the InChIKey of tert-butyl 2-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]amino]acetate?
The InChIKey is DAXRKOXDQHTMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O5S/c1-27(2,3)36-25(32)18-29-23-9-5-19(6-10-23)26(33)30-12-14-31(15-13-30)37(34,35)24-11-7-20-16-22(28)8-4-21(20)17-24/h4,7-8,11,16-17,19,23,29H,5-6,9-10,12-15,18H2,1-3H3.
What are the key properties of tert-butyl 2-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]amino]acetate?
tert-butyl 2-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]amino]acetate has a molecular weight of 550.12 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]amino]acetate is sourced from PubChem (CID 22627941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).