4-[[5-[2-[4-(6-cyano-1H-benzimidazol-2-yl)piperidin-1-yl]ethyl]-6-oxo-1,5-naphthyridin-3-yl]oxy]benzenesulfonamide

C29H27N7O4S — CID 118709275

IUPAC4-[[5-[2-[4-(6-cyano-1H-benzimidazol-2-yl)piperidin-1-yl]ethyl]-6-oxo-1,5-naphthyridin-3-yl]oxy]benzenesulfonamide
SMILESN#Cc1ccc2nc(C3CCN(CCn4c(=O)ccc5ncc(Oc6ccc(S(N)(=O)=O)cc6)cc54)CC3)[nH]c2c1
InChIInChI=1S/C29H27N7O4S/c30-17-19-1-6-24-26(15-19)34-29(33-24)20-9-11-35(12-10-20)13-14-36-27-16-22(18-32-25(27)7-8-28(36)37)40-21-2-4-23(5-3-21)41(31,38)39/h1-8,15-16,18,20H,9-14H2,(H,33,34)(H2,31,38,39)
InChIKeyUOIYSWHNHMSFFM-UHFFFAOYSA-N
MW569.65 g/mol
LogP3.46
Rot. Bonds7

About 4-[[5-[2-[4-(6-cyano-1H-benzimidazol-2-yl)piperidin-1-yl]ethyl]-6-oxo-1,5-naphthyridin-3-yl]oxy]benzenesulfonamide

4-[[5-[2-[4-(6-cyano-1H-benzimidazol-2-yl)piperidin-1-yl]ethyl]-6-oxo-1,5-naphthyridin-3-yl]oxy]benzenesulfonamide (PubChem CID 118709275) has the molecular formula C29H27N7O4S and a molecular weight of 569.65 g/mol. Its IUPAC name is 4-[[5-[2-[4-(6-cyano-1H-benzimidazol-2-yl)piperidin-1-yl]ethyl]-6-oxo-1,5-naphthyridin-3-yl]oxy]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-[2-[4-(6-cyano-1H-benzimidazol-2-yl)piperidin-1-yl]ethyl]-6-oxo-1,5-naphthyridin-3-yl]oxy]benzenesulfonamide
PubChem CID118709275
Molecular FormulaC29H27N7O4S
Molecular Weight569.65 g/mol
Exact Mass569.18
IUPAC Name4-[[5-[2-[4-(6-cyano-1H-benzimidazol-2-yl)piperidin-1-yl]ethyl]-6-oxo-1,5-naphthyridin-3-yl]oxy]benzenesulfonamide
SMILESN#Cc1ccc2nc(C3CCN(CCn4c(=O)ccc5ncc(Oc6ccc(S(N)(=O)=O)cc6)cc54)CC3)[nH]c2c1
InChIInChI=1S/C29H27N7O4S/c30-17-19-1-6-24-26(15-19)34-29(33-24)20-9-11-35(12-10-20)13-14-36-27-16-22(18-32-25(27)7-8-28(36)37)40-21-2-4-23(5-3-21)41(31,38)39/h1-8,15-16,18,20H,9-14H2,(H,33,34)(H2,31,38,39)
InChIKeyUOIYSWHNHMSFFM-UHFFFAOYSA-N
XLogP3.46
TPSA159.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.65
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-[4-(6-cyano-1H-benzimidazol-2-yl)piperidin-1-yl]ethyl]-6-oxo-1,5-naphthyridin-3-yl]oxy]benzenesulfonamide?
The IUPAC name of 4-[[5-[2-[4-(6-cyano-1H-benzimidazol-2-yl)piperidin-1-yl]ethyl]-6-oxo-1,5-naphthyridin-3-yl]oxy]benzenesulfonamide (CID 118709275) is 4-[[5-[2-[4-(6-cyano-1H-benzimidazol-2-yl)piperidin-1-yl]ethyl]-6-oxo-1,5-naphthyridin-3-yl]oxy]benzenesulfonamide.
What is the SMILES notation for 4-[[5-[2-[4-(6-cyano-1H-benzimidazol-2-yl)piperidin-1-yl]ethyl]-6-oxo-1,5-naphthyridin-3-yl]oxy]benzenesulfonamide?
The canonical SMILES for 4-[[5-[2-[4-(6-cyano-1H-benzimidazol-2-yl)piperidin-1-yl]ethyl]-6-oxo-1,5-naphthyridin-3-yl]oxy]benzenesulfonamide is N#Cc1ccc2nc(C3CCN(CCn4c(=O)ccc5ncc(Oc6ccc(S(N)(=O)=O)cc6)cc54)CC3)[nH]c2c1.
What is the InChIKey of 4-[[5-[2-[4-(6-cyano-1H-benzimidazol-2-yl)piperidin-1-yl]ethyl]-6-oxo-1,5-naphthyridin-3-yl]oxy]benzenesulfonamide?
The InChIKey is UOIYSWHNHMSFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O4S/c30-17-19-1-6-24-26(15-19)34-29(33-24)20-9-11-35(12-10-20)13-14-36-27-16-22(18-32-25(27)7-8-28(36)37)40-21-2-4-23(5-3-21)41(31,38)39/h1-8,15-16,18,20H,9-14H2,(H,33,34)(H2,31,38,39).
What are the key properties of 4-[[5-[2-[4-(6-cyano-1H-benzimidazol-2-yl)piperidin-1-yl]ethyl]-6-oxo-1,5-naphthyridin-3-yl]oxy]benzenesulfonamide?
4-[[5-[2-[4-(6-cyano-1H-benzimidazol-2-yl)piperidin-1-yl]ethyl]-6-oxo-1,5-naphthyridin-3-yl]oxy]benzenesulfonamide has a molecular weight of 569.65 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-[4-(6-cyano-1H-benzimidazol-2-yl)piperidin-1-yl]ethyl]-6-oxo-1,5-naphthyridin-3-yl]oxy]benzenesulfonamide is sourced from PubChem (CID 118709275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).