7-(4-chlorophenyl)sulfonyl-1-(1,4-diazepan-1-yl)isoquinoline

C20H20ClN3O2S — CID 10388412

IUPAC7-(4-chlorophenyl)sulfonyl-1-(1,4-diazepan-1-yl)isoquinoline
SMILESO=S(=O)(c1ccc(Cl)cc1)c1ccc2ccnc(N3CCCNCC3)c2c1
InChIInChI=1S/C20H20ClN3O2S/c21-16-3-6-17(7-4-16)27(25,26)18-5-2-15-8-10-23-20(19(15)14-18)24-12-1-9-22-11-13-24/h2-8,10,14,22H,1,9,11-13H2
InChIKeySFFNHGMZCCGSLH-UHFFFAOYSA-N
MW401.92 g/mol
LogP3.52
Rot. Bonds3

About 7-(4-chlorophenyl)sulfonyl-1-(1,4-diazepan-1-yl)isoquinoline

7-(4-chlorophenyl)sulfonyl-1-(1,4-diazepan-1-yl)isoquinoline (PubChem CID 10388412) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is 7-(4-chlorophenyl)sulfonyl-1-(1,4-diazepan-1-yl)isoquinoline.

Molecular Properties

Compound Name7-(4-chlorophenyl)sulfonyl-1-(1,4-diazepan-1-yl)isoquinoline
PubChem CID10388412
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC Name7-(4-chlorophenyl)sulfonyl-1-(1,4-diazepan-1-yl)isoquinoline
SMILESO=S(=O)(c1ccc(Cl)cc1)c1ccc2ccnc(N3CCCNCC3)c2c1
InChIInChI=1S/C20H20ClN3O2S/c21-16-3-6-17(7-4-16)27(25,26)18-5-2-15-8-10-23-20(19(15)14-18)24-12-1-9-22-11-13-24/h2-8,10,14,22H,1,9,11-13H2
InChIKeySFFNHGMZCCGSLH-UHFFFAOYSA-N
XLogP3.52
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,4-diazepan-1-yl)-7-methylisoquinoline
CID 82570872
4-(1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)sulfonylthieno[3,2-c]pyridine;hydrochloride
CID 10412811
4-(1,4-diazepan-1-yl)-6-(4-propan-2-ylphenyl)sulfonylquinoline;hydrochloride
CID 10321324
7-methoxy-1-piperazin-1-ylisoquinoline
CID 23155836
1-pyrrolidin-1-ylisoquinoline-7-carboxylic acid
CID 82571132
1-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]isoquinoline
CID 68553778
7-bromo-1-imidazolidin-1-ylisoquinoline
CID 174691972
6-ethyl-1-piperazin-1-ylisoquinoline
CID 82276441
4-[4,8-bis(7-chloroquinolin-4-yl)-1,4,8,11-tetrazacyclotetradec-1-yl]-7-chloroquinoline
CID 10747137
6-(3,5-dimethylphenyl)sulfonyl-4-piperazin-1-ylquinoline
CID 10002066
2-(2-chloro-4-fluorophenyl)sulfonyl-4-piperazin-1-yl-1H-pyrrolo[3,2-c]pyridine;hydrochloride
CID 10432882
3-(4-chlorophenyl)sulfonyl-5-piperazin-1-yl-1H-indole
CID 10177504

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)sulfonyl-1-(1,4-diazepan-1-yl)isoquinoline?
The IUPAC name of 7-(4-chlorophenyl)sulfonyl-1-(1,4-diazepan-1-yl)isoquinoline (CID 10388412) is 7-(4-chlorophenyl)sulfonyl-1-(1,4-diazepan-1-yl)isoquinoline.
What is the SMILES notation for 7-(4-chlorophenyl)sulfonyl-1-(1,4-diazepan-1-yl)isoquinoline?
The canonical SMILES for 7-(4-chlorophenyl)sulfonyl-1-(1,4-diazepan-1-yl)isoquinoline is O=S(=O)(c1ccc(Cl)cc1)c1ccc2ccnc(N3CCCNCC3)c2c1.
What is the InChIKey of 7-(4-chlorophenyl)sulfonyl-1-(1,4-diazepan-1-yl)isoquinoline?
The InChIKey is SFFNHGMZCCGSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c21-16-3-6-17(7-4-16)27(25,26)18-5-2-15-8-10-23-20(19(15)14-18)24-12-1-9-22-11-13-24/h2-8,10,14,22H,1,9,11-13H2.
What are the key properties of 7-(4-chlorophenyl)sulfonyl-1-(1,4-diazepan-1-yl)isoquinoline?
7-(4-chlorophenyl)sulfonyl-1-(1,4-diazepan-1-yl)isoquinoline has a molecular weight of 401.92 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)sulfonyl-1-(1,4-diazepan-1-yl)isoquinoline is sourced from PubChem (CID 10388412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).