propan-2-yl N-[3-chloro-4-[[2-methyl-5-[[(E)-pent-1-enyl]sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]carbamate

C24H28ClN5O5S — CID 22485197

IUPACpropan-2-yl N-[3-chloro-4-[[2-methyl-5-[[(E)-pent-1-enyl]sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]carbamate
SMILESCCC/C=C/S(=O)(=O)NC(=O)c1ccc2nc(C)n(Cc3ccc(NC(=O)OC(C)C)cc3Cl)c2n1
InChIInChI=1S/C24H28ClN5O5S/c1-5-6-7-12-36(33,34)29-23(31)21-11-10-20-22(28-21)30(16(4)26-20)14-17-8-9-18(13-19(17)25)27-24(32)35-15(2)3/h7-13,15H,5-6,14H2,1-4H3,(H,27,32)(H,29,31)/b12-7+
InChIKeyVKKRVZXLZYHXFD-KPKJPENVSA-N
MW534.04 g/mol
LogP4.77
Rot. Bonds9

About propan-2-yl N-[3-chloro-4-[[2-methyl-5-[[(E)-pent-1-enyl]sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]carbamate

propan-2-yl N-[3-chloro-4-[[2-methyl-5-[[(E)-pent-1-enyl]sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]carbamate (PubChem CID 22485197) has the molecular formula C24H28ClN5O5S and a molecular weight of 534.04 g/mol. Its IUPAC name is propan-2-yl N-[3-chloro-4-[[2-methyl-5-[[(E)-pent-1-enyl]sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[3-chloro-4-[[2-methyl-5-[[(E)-pent-1-enyl]sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]carbamate
PubChem CID22485197
Molecular FormulaC24H28ClN5O5S
Molecular Weight534.04 g/mol
Exact Mass533.15
IUPAC Namepropan-2-yl N-[3-chloro-4-[[2-methyl-5-[[(E)-pent-1-enyl]sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]carbamate
SMILESCCC/C=C/S(=O)(=O)NC(=O)c1ccc2nc(C)n(Cc3ccc(NC(=O)OC(C)C)cc3Cl)c2n1
InChIInChI=1S/C24H28ClN5O5S/c1-5-6-7-12-36(33,34)29-23(31)21-11-10-20-22(28-21)30(16(4)26-20)14-17-8-9-18(13-19(17)25)27-24(32)35-15(2)3/h7-13,15H,5-6,14H2,1-4H3,(H,27,32)(H,29,31)/b12-7+
InChIKeyVKKRVZXLZYHXFD-KPKJPENVSA-N
XLogP4.77
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.04
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[3-chloro-4-[[2-methyl-5-[[(E)-pent-1-enyl]sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]carbamate?
The IUPAC name of propan-2-yl N-[3-chloro-4-[[2-methyl-5-[[(E)-pent-1-enyl]sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]carbamate (CID 22485197) is propan-2-yl N-[3-chloro-4-[[2-methyl-5-[[(E)-pent-1-enyl]sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[3-chloro-4-[[2-methyl-5-[[(E)-pent-1-enyl]sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[3-chloro-4-[[2-methyl-5-[[(E)-pent-1-enyl]sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]carbamate is CCC/C=C/S(=O)(=O)NC(=O)c1ccc2nc(C)n(Cc3ccc(NC(=O)OC(C)C)cc3Cl)c2n1.
What is the InChIKey of propan-2-yl N-[3-chloro-4-[[2-methyl-5-[[(E)-pent-1-enyl]sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]carbamate?
The InChIKey is VKKRVZXLZYHXFD-KPKJPENVSA-N. The full InChI is InChI=1S/C24H28ClN5O5S/c1-5-6-7-12-36(33,34)29-23(31)21-11-10-20-22(28-21)30(16(4)26-20)14-17-8-9-18(13-19(17)25)27-24(32)35-15(2)3/h7-13,15H,5-6,14H2,1-4H3,(H,27,32)(H,29,31)/b12-7+.
What are the key properties of propan-2-yl N-[3-chloro-4-[[2-methyl-5-[[(E)-pent-1-enyl]sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]carbamate?
propan-2-yl N-[3-chloro-4-[[2-methyl-5-[[(E)-pent-1-enyl]sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]carbamate has a molecular weight of 534.04 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[3-chloro-4-[[2-methyl-5-[[(E)-pent-1-enyl]sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 22485197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).