tert-butyl 4-[5-[(5-chloronaphthalen-2-yl)sulfonylamino]-2-methoxyphenyl]piperazine-1-carboxylate

C26H30ClN3O5S — CID 151991692

IUPACtert-butyl 4-[5-[(5-chloronaphthalen-2-yl)sulfonylamino]-2-methoxyphenyl]piperazine-1-carboxylate
SMILESCOc1ccc(NS(=O)(=O)c2ccc3c(Cl)cccc3c2)cc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H30ClN3O5S/c1-26(2,3)35-25(31)30-14-12-29(13-15-30)23-17-19(8-11-24(23)34-4)28-36(32,33)20-9-10-21-18(16-20)6-5-7-22(21)27/h5-11,16-17,28H,12-15H2,1-4H3
InChIKeyUEUQUJYNMFQIJA-UHFFFAOYSA-N
MW532.06 g/mol
LogP5.36
Rot. Bonds5

About tert-butyl 4-[5-[(5-chloronaphthalen-2-yl)sulfonylamino]-2-methoxyphenyl]piperazine-1-carboxylate

tert-butyl 4-[5-[(5-chloronaphthalen-2-yl)sulfonylamino]-2-methoxyphenyl]piperazine-1-carboxylate (PubChem CID 151991692) has the molecular formula C26H30ClN3O5S and a molecular weight of 532.06 g/mol. Its IUPAC name is tert-butyl 4-[5-[(5-chloronaphthalen-2-yl)sulfonylamino]-2-methoxyphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(5-chloronaphthalen-2-yl)sulfonylamino]-2-methoxyphenyl]piperazine-1-carboxylate
PubChem CID151991692
Molecular FormulaC26H30ClN3O5S
Molecular Weight532.06 g/mol
Exact Mass531.16
IUPAC Nametert-butyl 4-[5-[(5-chloronaphthalen-2-yl)sulfonylamino]-2-methoxyphenyl]piperazine-1-carboxylate
SMILESCOc1ccc(NS(=O)(=O)c2ccc3c(Cl)cccc3c2)cc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H30ClN3O5S/c1-26(2,3)35-25(31)30-14-12-29(13-15-30)23-17-19(8-11-24(23)34-4)28-36(32,33)20-9-10-21-18(16-20)6-5-7-22(21)27/h5-11,16-17,28H,12-15H2,1-4H3
InChIKeyUEUQUJYNMFQIJA-UHFFFAOYSA-N
XLogP5.36
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.06
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(5-chloronaphthalen-2-yl)sulfonylamino]-2-methoxyphenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[(5-chloronaphthalen-2-yl)sulfonylamino]-2-methoxyphenyl]piperazine-1-carboxylate (CID 151991692) is tert-butyl 4-[5-[(5-chloronaphthalen-2-yl)sulfonylamino]-2-methoxyphenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[(5-chloronaphthalen-2-yl)sulfonylamino]-2-methoxyphenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[(5-chloronaphthalen-2-yl)sulfonylamino]-2-methoxyphenyl]piperazine-1-carboxylate is COc1ccc(NS(=O)(=O)c2ccc3c(Cl)cccc3c2)cc1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[5-[(5-chloronaphthalen-2-yl)sulfonylamino]-2-methoxyphenyl]piperazine-1-carboxylate?
The InChIKey is UEUQUJYNMFQIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O5S/c1-26(2,3)35-25(31)30-14-12-29(13-15-30)23-17-19(8-11-24(23)34-4)28-36(32,33)20-9-10-21-18(16-20)6-5-7-22(21)27/h5-11,16-17,28H,12-15H2,1-4H3.
What are the key properties of tert-butyl 4-[5-[(5-chloronaphthalen-2-yl)sulfonylamino]-2-methoxyphenyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[(5-chloronaphthalen-2-yl)sulfonylamino]-2-methoxyphenyl]piperazine-1-carboxylate has a molecular weight of 532.06 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(5-chloronaphthalen-2-yl)sulfonylamino]-2-methoxyphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 151991692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).