tert-butyl 4-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]naphthalen-1-yl]piperazine-1-carboxylate

C27H32ClN3O4S — CID 141414164

IUPACtert-butyl 4-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]naphthalen-1-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c3ccccc23)CC1
InChIInChI=1S/C27H32ClN3O4S/c1-27(2,3)35-26(32)31-18-16-30(17-19-31)25-13-8-20(23-6-4-5-7-24(23)25)14-15-29-36(33,34)22-11-9-21(28)10-12-22/h4-13,29H,14-19H2,1-3H3
InChIKeyOAKSKNMKAPCHGU-UHFFFAOYSA-N
MW530.09 g/mol
LogP5.07
Rot. Bonds6

About tert-butyl 4-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]naphthalen-1-yl]piperazine-1-carboxylate

tert-butyl 4-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]naphthalen-1-yl]piperazine-1-carboxylate (PubChem CID 141414164) has the molecular formula C27H32ClN3O4S and a molecular weight of 530.09 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]naphthalen-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]naphthalen-1-yl]piperazine-1-carboxylate
PubChem CID141414164
Molecular FormulaC27H32ClN3O4S
Molecular Weight530.09 g/mol
Exact Mass529.18
IUPAC Nametert-butyl 4-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]naphthalen-1-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c3ccccc23)CC1
InChIInChI=1S/C27H32ClN3O4S/c1-27(2,3)35-26(32)31-18-16-30(17-19-31)25-13-8-20(23-6-4-5-7-24(23)25)14-15-29-36(33,34)22-11-9-21(28)10-12-22/h4-13,29H,14-19H2,1-3H3
InChIKeyOAKSKNMKAPCHGU-UHFFFAOYSA-N
XLogP5.07
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.09
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]naphthalen-1-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

N-[2-(4-fluoronaphthalen-1-yl)ethyl]-4-methoxy-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide
CID 126511100
N-[2-(4-piperazin-1-ylnaphthalen-1-yl)ethyl]benzenesulfonamide
CID 141414179
4-fluoro-N-[2-(4-piperazin-1-ylnaphthalen-1-yl)ethyl]benzenesulfonamide
CID 141414158
tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
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4-methoxy-N-[2-(5-methoxynaphthalen-1-yl)ethyl]-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide
CID 126511103
tert-butyl 4-[2-(2-chlorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 108900441
tert-butyl 4-[4-[(4-chlorophenyl)sulfonylamino]naphthalen-1-yl]oxypiperidine-1-carboxylate
CID 91227843
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
CID 155937830
tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylnaphthalen-1-yl]piperazine-1-carboxylate
CID 130367120
tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxynaphthalen-1-yl]piperazine-1-carboxylate
CID 130367060
tert-butyl 4-[3-(benzenesulfonyl)-4-nitronaphthalen-1-yl]piperazine-1-carboxylate
CID 140652369
tert-butyl 4-[2-(ethylsulfonylamino)phenyl]piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]naphthalen-1-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]naphthalen-1-yl]piperazine-1-carboxylate (CID 141414164) is tert-butyl 4-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]naphthalen-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]naphthalen-1-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]naphthalen-1-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c3ccccc23)CC1.
What is the InChIKey of tert-butyl 4-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]naphthalen-1-yl]piperazine-1-carboxylate?
The InChIKey is OAKSKNMKAPCHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O4S/c1-27(2,3)35-26(32)31-18-16-30(17-19-31)25-13-8-20(23-6-4-5-7-24(23)25)14-15-29-36(33,34)22-11-9-21(28)10-12-22/h4-13,29H,14-19H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]naphthalen-1-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]naphthalen-1-yl]piperazine-1-carboxylate has a molecular weight of 530.09 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]naphthalen-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 141414164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).