tert-butyl 2-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-5-pyridin-4-ylbenzoate

C31H30ClN3O5S — CID 18628935

IUPACtert-butyl 2-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-5-pyridin-4-ylbenzoate
SMILESCC(C)(C)OC(=O)c1cc(-c2ccncc2)ccc1C(=O)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
InChIInChI=1S/C31H30ClN3O5S/c1-31(2,3)40-30(37)28-20-24(21-10-12-33-13-11-21)6-9-27(28)29(36)34-14-16-35(17-15-34)41(38,39)26-8-5-22-18-25(32)7-4-23(22)19-26/h4-13,18-20H,14-17H2,1-3H3
InChIKeyPKWRVXIHGDTXKH-UHFFFAOYSA-N
MW592.12 g/mol
LogP5.66
Rot. Bonds5

About tert-butyl 2-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-5-pyridin-4-ylbenzoate

tert-butyl 2-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-5-pyridin-4-ylbenzoate (PubChem CID 18628935) has the molecular formula C31H30ClN3O5S and a molecular weight of 592.12 g/mol. Its IUPAC name is tert-butyl 2-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-5-pyridin-4-ylbenzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-5-pyridin-4-ylbenzoate
PubChem CID18628935
Molecular FormulaC31H30ClN3O5S
Molecular Weight592.12 g/mol
Exact Mass591.16
IUPAC Nametert-butyl 2-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-5-pyridin-4-ylbenzoate
SMILESCC(C)(C)OC(=O)c1cc(-c2ccncc2)ccc1C(=O)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
InChIInChI=1S/C31H30ClN3O5S/c1-31(2,3)40-30(37)28-20-24(21-10-12-33-13-11-21)6-9-27(28)29(36)34-14-16-35(17-15-34)41(38,39)26-8-5-22-18-25(32)7-4-23(22)19-26/h4-13,18-20H,14-17H2,1-3H3
InChIKeyPKWRVXIHGDTXKH-UHFFFAOYSA-N
XLogP5.66
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.12
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(4-pyridin-3-ylphenyl)methanone;hydrochloride
CID 22711019
tert-butyl N-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]carbamate
CID 22710552
methyl 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-6-(2-methoxy-2-oxoethyl)-1-(4-pyridin-4-ylbenzoyl)piperazin-2-yl]acetate
CID 22709520
4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylic acid
CID 54489815
tert-butyl 4-[6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]pyridazin-3-yl]-1,4-diazepane-1-carboxylate
CID 21072671
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-([1,3]thiazolo[5,4-c]pyridin-2-yl)methanone
CID 22709892
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[5-(3-fluoro-4-pyridinyl)pyrimidin-2-yl]methanone
CID 22709919
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(4-pyridin-2-ylphenyl)methanone;hydrochloride
CID 22709607
(2,4-dichlorophenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 4807172
(5-chloro-2-hydroxyphenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 18105471

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-5-pyridin-4-ylbenzoate?
The IUPAC name of tert-butyl 2-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-5-pyridin-4-ylbenzoate (CID 18628935) is tert-butyl 2-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-5-pyridin-4-ylbenzoate.
What is the SMILES notation for tert-butyl 2-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-5-pyridin-4-ylbenzoate?
The canonical SMILES for tert-butyl 2-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-5-pyridin-4-ylbenzoate is CC(C)(C)OC(=O)c1cc(-c2ccncc2)ccc1C(=O)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1.
What is the InChIKey of tert-butyl 2-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-5-pyridin-4-ylbenzoate?
The InChIKey is PKWRVXIHGDTXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN3O5S/c1-31(2,3)40-30(37)28-20-24(21-10-12-33-13-11-21)6-9-27(28)29(36)34-14-16-35(17-15-34)41(38,39)26-8-5-22-18-25(32)7-4-23(22)19-26/h4-13,18-20H,14-17H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-5-pyridin-4-ylbenzoate?
tert-butyl 2-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-5-pyridin-4-ylbenzoate has a molecular weight of 592.12 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-5-pyridin-4-ylbenzoate is sourced from PubChem (CID 18628935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).