5-[1-(benzenesulfonyl)-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C36H34N4O5S — CID 118537476

IUPAC5-[1-(benzenesulfonyl)-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(-c2ccc(CN4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C36H34N4O5S/c37-24-29-22-28(10-11-35(29)45-30-13-18-43-19-14-30)32-12-15-38-36-33(32)23-34(40(36)46(41,42)31-4-2-1-3-5-31)27-8-6-26(7-9-27)25-39-16-20-44-21-17-39/h1-12,15,22-23,30H,13-14,16-21,25H2
InChIKeyUXIVAYBBUULUQG-UHFFFAOYSA-N
MW634.76 g/mol
LogP5.87
Rot. Bonds8

About 5-[1-(benzenesulfonyl)-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[1-(benzenesulfonyl)-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537476) has the molecular formula C36H34N4O5S and a molecular weight of 634.76 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537476
Molecular FormulaC36H34N4O5S
Molecular Weight634.76 g/mol
Exact Mass634.22
IUPAC Name5-[1-(benzenesulfonyl)-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(-c2ccc(CN4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C36H34N4O5S/c37-24-29-22-28(10-11-35(29)45-30-13-18-43-19-14-30)32-12-15-38-36-33(32)23-34(40(36)46(41,42)31-4-2-1-3-5-31)27-8-6-26(7-9-27)25-39-16-20-44-21-17-39/h1-12,15,22-23,30H,13-14,16-21,25H2
InChIKeyUXIVAYBBUULUQG-UHFFFAOYSA-N
XLogP5.87
TPSA106.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.76
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

US10072001, Example 77
CID 118537452
US10072001, Example 47
CID 118537799
US10072001, Example 54
CID 118537377
US10072001, Example 63
CID 118537440
US10072001, Example 82
CID 118537548
US10072001, Example 65
CID 118537860
US10072001, Example 85
CID 118537376
US10072001, Example 83
CID 118537401
US10072001, Example 239
CID 118537419
US10072001, Example 48
CID 118537428
US10072001, Example 308
CID 118537429
US10072001, Example 11
CID 118537448

Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[1-(benzenesulfonyl)-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537476) is 5-[1-(benzenesulfonyl)-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[1-(benzenesulfonyl)-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3c2cc(-c2ccc(CN4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[1-(benzenesulfonyl)-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is UXIVAYBBUULUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O5S/c37-24-29-22-28(10-11-35(29)45-30-13-18-43-19-14-30)32-12-15-38-36-33(32)23-34(40(36)46(41,42)31-4-2-1-3-5-31)27-8-6-26(7-9-27)25-39-16-20-44-21-17-39/h1-12,15,22-23,30H,13-14,16-21,25H2.
What are the key properties of 5-[1-(benzenesulfonyl)-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[1-(benzenesulfonyl)-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 634.76 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).