tert-butyl N-[4-[[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]amino]-1-bicyclo[2.2.2]octanyl]carbamate

C31H37ClN6O4S — CID 162703940

IUPACtert-butyl N-[4-[[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]amino]-1-bicyclo[2.2.2]octanyl]carbamate
SMILESCc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1/C=C/c1cnc(NC23CCC(NC(=O)OC(C)(C)C)(CC2)CC3)nc1
InChIInChI=1S/C31H37ClN6O4S/c1-21-23(11-12-26(35-21)38-43(40,41)25-8-6-5-7-24(25)32)10-9-22-19-33-27(34-20-22)36-30-13-16-31(17-14-30,18-15-30)37-28(39)42-29(2,3)4/h5-12,19-20H,13-18H2,1-4H3,(H,35,38)(H,37,39)(H,33,34,36)/b10-9+
InChIKeyMLAUWOVSUMPIIX-MDZDMXLPSA-N
MW625.20 g/mol
LogP6.59
Rot. Bonds8

About tert-butyl N-[4-[[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]amino]-1-bicyclo[2.2.2]octanyl]carbamate

tert-butyl N-[4-[[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]amino]-1-bicyclo[2.2.2]octanyl]carbamate (PubChem CID 162703940) has the molecular formula C31H37ClN6O4S and a molecular weight of 625.20 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]amino]-1-bicyclo[2.2.2]octanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]amino]-1-bicyclo[2.2.2]octanyl]carbamate
PubChem CID162703940
Molecular FormulaC31H37ClN6O4S
Molecular Weight625.20 g/mol
Exact Mass624.23
IUPAC Nametert-butyl N-[4-[[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]amino]-1-bicyclo[2.2.2]octanyl]carbamate
SMILESCc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1/C=C/c1cnc(NC23CCC(NC(=O)OC(C)(C)C)(CC2)CC3)nc1
InChIInChI=1S/C31H37ClN6O4S/c1-21-23(11-12-26(35-21)38-43(40,41)25-8-6-5-7-24(25)32)10-9-22-19-33-27(34-20-22)36-30-13-16-31(17-14-30,18-15-30)37-28(39)42-29(2,3)4/h5-12,19-20H,13-18H2,1-4H3,(H,35,38)(H,37,39)(H,33,34,36)/b10-9+
InChIKeyMLAUWOVSUMPIIX-MDZDMXLPSA-N
XLogP6.59
TPSA135.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.20
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[4-[[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]amino]-1-bicyclo[2.2.2]octanyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]amino]-1-bicyclo[2.2.2]octanyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]amino]-1-bicyclo[2.2.2]octanyl]carbamate (CID 162703940) is tert-butyl N-[4-[[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]amino]-1-bicyclo[2.2.2]octanyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]amino]-1-bicyclo[2.2.2]octanyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]amino]-1-bicyclo[2.2.2]octanyl]carbamate is Cc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1/C=C/c1cnc(NC23CCC(NC(=O)OC(C)(C)C)(CC2)CC3)nc1.
What is the InChIKey of tert-butyl N-[4-[[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]amino]-1-bicyclo[2.2.2]octanyl]carbamate?
The InChIKey is MLAUWOVSUMPIIX-MDZDMXLPSA-N. The full InChI is InChI=1S/C31H37ClN6O4S/c1-21-23(11-12-26(35-21)38-43(40,41)25-8-6-5-7-24(25)32)10-9-22-19-33-27(34-20-22)36-30-13-16-31(17-14-30,18-15-30)37-28(39)42-29(2,3)4/h5-12,19-20H,13-18H2,1-4H3,(H,35,38)(H,37,39)(H,33,34,36)/b10-9+.
What are the key properties of tert-butyl N-[4-[[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]amino]-1-bicyclo[2.2.2]octanyl]carbamate?
tert-butyl N-[4-[[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]amino]-1-bicyclo[2.2.2]octanyl]carbamate has a molecular weight of 625.20 g/mol, XLogP of 6.59, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]amino]-1-bicyclo[2.2.2]octanyl]carbamate is sourced from PubChem (CID 162703940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).