3-tert-butyl-N-[4-[2-[[2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]ethyl]phenyl]-1-methylpyrazole-5-carboxamide

C35H39ClN6O5S — CID 69037610

IUPAC3-tert-butyl-N-[4-[2-[[2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]ethyl]phenyl]-1-methylpyrazole-5-carboxamide
SMILESCc1cc(S(=O)(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)NCCc2ccc(NC(=O)c3cc(C(C)(C)C)nn3C)cc2)c(C)cc1Cl
InChIInChI=1S/C35H39ClN6O5S/c1-21-18-30(22(2)17-25(21)36)48(46,47)42-27-10-8-7-9-26(27)39-34(45)29(42)20-32(43)37-16-15-23-11-13-24(14-12-23)38-33(44)28-19-31(35(3,4)5)40-41(28)6/h7-14,17-19,29H,15-16,20H2,1-6H3,(H,37,43)(H,38,44)(H,39,45)/t29-/m1/s1
InChIKeyYSCKSVXGFUEZDB-GDLZYMKVSA-N
MW691.25 g/mol
LogP5.51
Rot. Bonds9

About 3-tert-butyl-N-[4-[2-[[2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]ethyl]phenyl]-1-methylpyrazole-5-carboxamide

3-tert-butyl-N-[4-[2-[[2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]ethyl]phenyl]-1-methylpyrazole-5-carboxamide (PubChem CID 69037610) has the molecular formula C35H39ClN6O5S and a molecular weight of 691.25 g/mol. Its IUPAC name is 3-tert-butyl-N-[4-[2-[[2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]ethyl]phenyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[4-[2-[[2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]ethyl]phenyl]-1-methylpyrazole-5-carboxamide
PubChem CID69037610
Molecular FormulaC35H39ClN6O5S
Molecular Weight691.25 g/mol
Exact Mass690.24
IUPAC Name3-tert-butyl-N-[4-[2-[[2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]ethyl]phenyl]-1-methylpyrazole-5-carboxamide
SMILESCc1cc(S(=O)(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)NCCc2ccc(NC(=O)c3cc(C(C)(C)C)nn3C)cc2)c(C)cc1Cl
InChIInChI=1S/C35H39ClN6O5S/c1-21-18-30(22(2)17-25(21)36)48(46,47)42-27-10-8-7-9-26(27)39-34(45)29(42)20-32(43)37-16-15-23-11-13-24(14-12-23)38-33(44)28-19-31(35(3,4)5)40-41(28)6/h7-14,17-19,29H,15-16,20H2,1-6H3,(H,37,43)(H,38,44)(H,39,45)/t29-/m1/s1
InChIKeyYSCKSVXGFUEZDB-GDLZYMKVSA-N
XLogP5.51
TPSA142.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.25
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-tert-butyl-N-[4-[2-[[2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]ethyl]phenyl]-1-methylpyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[4-[2-[[2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]ethyl]phenyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[4-[2-[[2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]ethyl]phenyl]-1-methylpyrazole-5-carboxamide (CID 69037610) is 3-tert-butyl-N-[4-[2-[[2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]ethyl]phenyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[4-[2-[[2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]ethyl]phenyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[4-[2-[[2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]ethyl]phenyl]-1-methylpyrazole-5-carboxamide is Cc1cc(S(=O)(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)NCCc2ccc(NC(=O)c3cc(C(C)(C)C)nn3C)cc2)c(C)cc1Cl.
What is the InChIKey of 3-tert-butyl-N-[4-[2-[[2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]ethyl]phenyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is YSCKSVXGFUEZDB-GDLZYMKVSA-N. The full InChI is InChI=1S/C35H39ClN6O5S/c1-21-18-30(22(2)17-25(21)36)48(46,47)42-27-10-8-7-9-26(27)39-34(45)29(42)20-32(43)37-16-15-23-11-13-24(14-12-23)38-33(44)28-19-31(35(3,4)5)40-41(28)6/h7-14,17-19,29H,15-16,20H2,1-6H3,(H,37,43)(H,38,44)(H,39,45)/t29-/m1/s1.
What are the key properties of 3-tert-butyl-N-[4-[2-[[2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]ethyl]phenyl]-1-methylpyrazole-5-carboxamide?
3-tert-butyl-N-[4-[2-[[2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]ethyl]phenyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 691.25 g/mol, XLogP of 5.51, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[4-[2-[[2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]ethyl]phenyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 69037610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).