tert-butyl 4-[2-[[4-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate

C29H44N6O4S — CID 155680866

IUPACtert-butyl 4-[2-[[4-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNS(=O)(=O)c2ccc(NC3CCCCC3)c(NCc3ccncc3)c2)CC1
InChIInChI=1S/C29H44N6O4S/c1-29(2,3)39-28(36)35-19-17-34(18-20-35)16-15-32-40(37,38)25-9-10-26(33-24-7-5-4-6-8-24)27(21-25)31-22-23-11-13-30-14-12-23/h9-14,21,24,31-33H,4-8,15-20,22H2,1-3H3
InChIKeyGPWUNCRPYAUMNY-UHFFFAOYSA-N
MW572.78 g/mol
LogP4.27
Rot. Bonds10

About tert-butyl 4-[2-[[4-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[4-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate (PubChem CID 155680866) has the molecular formula C29H44N6O4S and a molecular weight of 572.78 g/mol. Its IUPAC name is tert-butyl 4-[2-[[4-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[4-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate
PubChem CID155680866
Molecular FormulaC29H44N6O4S
Molecular Weight572.78 g/mol
Exact Mass572.31
IUPAC Nametert-butyl 4-[2-[[4-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNS(=O)(=O)c2ccc(NC3CCCCC3)c(NCc3ccncc3)c2)CC1
InChIInChI=1S/C29H44N6O4S/c1-29(2,3)39-28(36)35-19-17-34(18-20-35)16-15-32-40(37,38)25-9-10-26(33-24-7-5-4-6-8-24)27(21-25)31-22-23-11-13-30-14-12-23/h9-14,21,24,31-33H,4-8,15-20,22H2,1-3H3
InChIKeyGPWUNCRPYAUMNY-UHFFFAOYSA-N
XLogP4.27
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.78
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[2-[[4-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate
CID 22321631
tert-butyl 4-[2-[[cyclohexyl(methyl)sulfamoyl]amino]ethyl]piperazine-1-carboxylate
CID 55737815
[2-[[3-(benzylamino)-4-(cyclohexylamino)phenyl]sulfonylamino]-3,3-dimethylbutyl] carbamate
CID 175075346
1-N-cyclohexyl-4-(methylaminosulfanyl)-2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine
CID 146541556
tert-butyl 4-[(4-methyl-3-pyridinyl)amino]azepane-1-carboxylate
CID 103982125
tert-butyl 4-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51218821
5-(benzylsulfamoyl)-2-(cyclohexylamino)benzoic acid
CID 99984246
tert-butyl 4-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]piperidine-1-carboxylate
CID 67225879
tert-butyl 4-[2-(pyridin-3-ylmethylcarbamothioylamino)ethyl]piperazine-1-carboxylate
CID 175194066
tert-butyl 4-(2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 174174191
tert-butyl 3-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51253317
tert-butyl 4-[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfonylpiperazine-1-carboxylate
CID 171778480

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[4-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[4-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate (CID 155680866) is tert-butyl 4-[2-[[4-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[4-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[4-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCNS(=O)(=O)c2ccc(NC3CCCCC3)c(NCc3ccncc3)c2)CC1.
What is the InChIKey of tert-butyl 4-[2-[[4-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate?
The InChIKey is GPWUNCRPYAUMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N6O4S/c1-29(2,3)39-28(36)35-19-17-34(18-20-35)16-15-32-40(37,38)25-9-10-26(33-24-7-5-4-6-8-24)27(21-25)31-22-23-11-13-30-14-12-23/h9-14,21,24,31-33H,4-8,15-20,22H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[[4-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[4-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate has a molecular weight of 572.78 g/mol, XLogP of 4.27, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[4-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 155680866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).