11-[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile

C28H27ClN4O2S — CID 4114390

IUPAC11-[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
SMILESN#Cc1c2c(c(-c3ccc(Cl)c(S(=O)(=O)N4CCCCCC4)c3)n3c1nc1ccccc13)CCCC2
InChIInChI=1S/C28H27ClN4O2S/c29-23-14-13-19(17-26(23)36(34,35)32-15-7-1-2-8-16-32)27-21-10-4-3-9-20(21)22(18-30)28-31-24-11-5-6-12-25(24)33(27)28/h5-6,11-14,17H,1-4,7-10,15-16H2
InChIKeyDWUQYMMPKWQTFO-UHFFFAOYSA-N
MW519.07 g/mol
LogP6.12
Rot. Bonds3

About 11-[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile

11-[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile (PubChem CID 4114390) has the molecular formula C28H27ClN4O2S and a molecular weight of 519.07 g/mol. Its IUPAC name is 11-[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name11-[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
PubChem CID4114390
Molecular FormulaC28H27ClN4O2S
Molecular Weight519.07 g/mol
Exact Mass518.15
IUPAC Name11-[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
SMILESN#Cc1c2c(c(-c3ccc(Cl)c(S(=O)(=O)N4CCCCCC4)c3)n3c1nc1ccccc13)CCCC2
InChIInChI=1S/C28H27ClN4O2S/c29-23-14-13-19(17-26(23)36(34,35)32-15-7-1-2-8-16-32)27-21-10-4-3-9-20(21)22(18-30)28-31-24-11-5-6-12-25(24)33(27)28/h5-6,11-14,17H,1-4,7-10,15-16H2
InChIKeyDWUQYMMPKWQTFO-UHFFFAOYSA-N
XLogP6.12
TPSA78.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.07
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile?
The IUPAC name of 11-[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile (CID 4114390) is 11-[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile.
What is the SMILES notation for 11-[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile?
The canonical SMILES for 11-[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile is N#Cc1c2c(c(-c3ccc(Cl)c(S(=O)(=O)N4CCCCCC4)c3)n3c1nc1ccccc13)CCCC2.
What is the InChIKey of 11-[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile?
The InChIKey is DWUQYMMPKWQTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O2S/c29-23-14-13-19(17-26(23)36(34,35)32-15-7-1-2-8-16-32)27-21-10-4-3-9-20(21)22(18-30)28-31-24-11-5-6-12-25(24)33(27)28/h5-6,11-14,17H,1-4,7-10,15-16H2.
What are the key properties of 11-[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile?
11-[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile has a molecular weight of 519.07 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile is sourced from PubChem (CID 4114390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).