tert-butyl N-[[2-[4-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]-3-(2-methylpyrazol-3-yl)phenyl]phenyl]methyl]-N-methylcarbamate

C33H32N6O5S2 — CID 87277520

IUPACtert-butyl N-[[2-[4-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]-3-(2-methylpyrazol-3-yl)phenyl]phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1ccccc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c(-c2ccnn2C)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C33H32N6O5S2/c1-33(2,3)44-32(40)38(4)21-23-8-6-7-9-26(23)22-10-12-30(27(19-22)28-14-15-36-39(28)5)43-29-13-11-25(18-24(29)20-34)46(41,42)37-31-35-16-17-45-31/h6-19H,21H2,1-5H3,(H,35,37)
InChIKeyQMKZGQQPNKOCOW-UHFFFAOYSA-N
MW656.79 g/mol
LogP7.04
Rot. Bonds9

About tert-butyl N-[[2-[4-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]-3-(2-methylpyrazol-3-yl)phenyl]phenyl]methyl]-N-methylcarbamate

tert-butyl N-[[2-[4-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]-3-(2-methylpyrazol-3-yl)phenyl]phenyl]methyl]-N-methylcarbamate (PubChem CID 87277520) has the molecular formula C33H32N6O5S2 and a molecular weight of 656.79 g/mol. Its IUPAC name is tert-butyl N-[[2-[4-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]-3-(2-methylpyrazol-3-yl)phenyl]phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[4-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]-3-(2-methylpyrazol-3-yl)phenyl]phenyl]methyl]-N-methylcarbamate
PubChem CID87277520
Molecular FormulaC33H32N6O5S2
Molecular Weight656.79 g/mol
Exact Mass656.19
IUPAC Nametert-butyl N-[[2-[4-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]-3-(2-methylpyrazol-3-yl)phenyl]phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1ccccc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c(-c2ccnn2C)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C33H32N6O5S2/c1-33(2,3)44-32(40)38(4)21-23-8-6-7-9-26(23)22-10-12-30(27(19-22)28-14-15-36-39(28)5)43-29-13-11-25(18-24(29)20-34)46(41,42)37-31-35-16-17-45-31/h6-19H,21H2,1-5H3,(H,35,37)
InChIKeyQMKZGQQPNKOCOW-UHFFFAOYSA-N
XLogP7.04
TPSA139.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.79
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[4-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]-3-(2-methylpyrazol-3-yl)phenyl]phenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[2-[4-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]-3-(2-methylpyrazol-3-yl)phenyl]phenyl]methyl]-N-methylcarbamate (CID 87277520) is tert-butyl N-[[2-[4-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]-3-(2-methylpyrazol-3-yl)phenyl]phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[2-[4-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]-3-(2-methylpyrazol-3-yl)phenyl]phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[2-[4-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]-3-(2-methylpyrazol-3-yl)phenyl]phenyl]methyl]-N-methylcarbamate is CN(Cc1ccccc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c(-c2ccnn2C)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-[4-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]-3-(2-methylpyrazol-3-yl)phenyl]phenyl]methyl]-N-methylcarbamate?
The InChIKey is QMKZGQQPNKOCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O5S2/c1-33(2,3)44-32(40)38(4)21-23-8-6-7-9-26(23)22-10-12-30(27(19-22)28-14-15-36-39(28)5)43-29-13-11-25(18-24(29)20-34)46(41,42)37-31-35-16-17-45-31/h6-19H,21H2,1-5H3,(H,35,37).
What are the key properties of tert-butyl N-[[2-[4-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]-3-(2-methylpyrazol-3-yl)phenyl]phenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[2-[4-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]-3-(2-methylpyrazol-3-yl)phenyl]phenyl]methyl]-N-methylcarbamate has a molecular weight of 656.79 g/mol, XLogP of 7.04, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[4-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]-3-(2-methylpyrazol-3-yl)phenyl]phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 87277520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).