tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonyl-2-(2-cyanoethyl)piperazine-1-carboxylate

C22H26ClN3O4S — CID 22710704

IUPACtert-butyl 4-(6-chloronaphthalen-2-yl)sulfonyl-2-(2-cyanoethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1CCC#N
InChIInChI=1S/C22H26ClN3O4S/c1-22(2,3)30-21(27)26-12-11-25(15-19(26)5-4-10-24)31(28,29)20-9-7-16-13-18(23)8-6-17(16)14-20/h6-9,13-14,19H,4-5,11-12,15H2,1-3H3
InChIKeyWIBDDKJHBFKNPT-UHFFFAOYSA-N
MW463.99 g/mol
LogP4.41
Rot. Bonds4

About tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonyl-2-(2-cyanoethyl)piperazine-1-carboxylate

tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonyl-2-(2-cyanoethyl)piperazine-1-carboxylate (PubChem CID 22710704) has the molecular formula C22H26ClN3O4S and a molecular weight of 463.99 g/mol. Its IUPAC name is tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonyl-2-(2-cyanoethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-chloronaphthalen-2-yl)sulfonyl-2-(2-cyanoethyl)piperazine-1-carboxylate
PubChem CID22710704
Molecular FormulaC22H26ClN3O4S
Molecular Weight463.99 g/mol
Exact Mass463.13
IUPAC Nametert-butyl 4-(6-chloronaphthalen-2-yl)sulfonyl-2-(2-cyanoethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1CCC#N
InChIInChI=1S/C22H26ClN3O4S/c1-22(2,3)30-21(27)26-12-11-25(15-19(26)5-4-10-24)31(28,29)20-9-7-16-13-18(23)8-6-17(16)14-20/h6-9,13-14,19H,4-5,11-12,15H2,1-3H3
InChIKeyWIBDDKJHBFKNPT-UHFFFAOYSA-N
XLogP4.41
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylate
CID 18761390
tert-butyl N-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]carbamate
CID 22727220
tert-butyl 4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]sulfonyl-2-(1,3-dioxolan-2-ylmethyl)piperazine-1-carboxylate
CID 22710203
tert-butyl (2S)-4-[(3-chlorophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate
CID 97177065
tert-butyl 2-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]amino]acetate
CID 22627941
tert-butyl N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]carbamate
CID 22627937
tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253
tert-butyl N-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]carbamate
CID 22710552
4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylic acid
CID 54489815
3-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]propanenitrile
CID 139831551
tert-butyl 4-(3-bromophenyl)sulfonyl-2-methylpiperazine-1-carboxylate
CID 66570173
tert-butyl (2S)-2-(4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate
CID 36913333

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonyl-2-(2-cyanoethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonyl-2-(2-cyanoethyl)piperazine-1-carboxylate (CID 22710704) is tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonyl-2-(2-cyanoethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonyl-2-(2-cyanoethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonyl-2-(2-cyanoethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1CCC#N.
What is the InChIKey of tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonyl-2-(2-cyanoethyl)piperazine-1-carboxylate?
The InChIKey is WIBDDKJHBFKNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O4S/c1-22(2,3)30-21(27)26-12-11-25(15-19(26)5-4-10-24)31(28,29)20-9-7-16-13-18(23)8-6-17(16)14-20/h6-9,13-14,19H,4-5,11-12,15H2,1-3H3.
What are the key properties of tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonyl-2-(2-cyanoethyl)piperazine-1-carboxylate?
tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonyl-2-(2-cyanoethyl)piperazine-1-carboxylate has a molecular weight of 463.99 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonyl-2-(2-cyanoethyl)piperazine-1-carboxylate is sourced from PubChem (CID 22710704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).