tert-butyl N-[4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-methylcarbamoyl]phenyl]carbamate

C37H33ClN6O5S — CID 90101564

IUPACtert-butyl N-[4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-methylcarbamoyl]phenyl]carbamate
SMILESCN(C(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)c1cccc(Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)c1
InChIInChI=1S/C37H33ClN6O5S/c1-37(2,3)49-36(46)41-25-19-17-24(18-20-25)34(45)43(4)27-12-10-11-26(21-27)40-35-39-22-31(38)33(42-35)30-23-44(32-16-9-8-15-29(30)32)50(47,48)28-13-6-5-7-14-28/h5-23H,1-4H3,(H,41,46)(H,39,40,42)
InChIKeyNBLTWPHJLXZBGP-UHFFFAOYSA-N
MW709.23 g/mol
LogP8.36
Rot. Bonds8

About tert-butyl N-[4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-methylcarbamoyl]phenyl]carbamate

tert-butyl N-[4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-methylcarbamoyl]phenyl]carbamate (PubChem CID 90101564) has the molecular formula C37H33ClN6O5S and a molecular weight of 709.23 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-methylcarbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-methylcarbamoyl]phenyl]carbamate
PubChem CID90101564
Molecular FormulaC37H33ClN6O5S
Molecular Weight709.23 g/mol
Exact Mass708.19
IUPAC Nametert-butyl N-[4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-methylcarbamoyl]phenyl]carbamate
SMILESCN(C(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)c1cccc(Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)c1
InChIInChI=1S/C37H33ClN6O5S/c1-37(2,3)49-36(46)41-25-19-17-24(18-20-25)34(45)43(4)27-12-10-11-26(21-27)40-35-39-22-31(38)33(42-35)30-23-44(32-16-9-8-15-29(30)32)50(47,48)28-13-6-5-7-14-28/h5-23H,1-4H3,(H,41,46)(H,39,40,42)
InChIKeyNBLTWPHJLXZBGP-UHFFFAOYSA-N
XLogP8.36
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.23
LogP ≤ 58.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-methylcarbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-methylcarbamoyl]phenyl]carbamate (CID 90101564) is tert-butyl N-[4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-methylcarbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-methylcarbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-methylcarbamoyl]phenyl]carbamate is CN(C(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)c1cccc(Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)c1.
What is the InChIKey of tert-butyl N-[4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-methylcarbamoyl]phenyl]carbamate?
The InChIKey is NBLTWPHJLXZBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33ClN6O5S/c1-37(2,3)49-36(46)41-25-19-17-24(18-20-25)34(45)43(4)27-12-10-11-26(21-27)40-35-39-22-31(38)33(42-35)30-23-44(32-16-9-8-15-29(30)32)50(47,48)28-13-6-5-7-14-28/h5-23H,1-4H3,(H,41,46)(H,39,40,42).
What are the key properties of tert-butyl N-[4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-methylcarbamoyl]phenyl]carbamate?
tert-butyl N-[4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-methylcarbamoyl]phenyl]carbamate has a molecular weight of 709.23 g/mol, XLogP of 8.36, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-methylcarbamoyl]phenyl]carbamate is sourced from PubChem (CID 90101564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).