2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile

C19H21BrN4O2S — CID 1488111

IUPAC2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CCCN(S(=O)(=O)c3ccc(Br)cc3)CC2)n1
InChIInChI=1S/C19H21BrN4O2S/c1-14-12-15(2)22-19(18(14)13-21)23-8-3-9-24(11-10-23)27(25,26)17-6-4-16(20)5-7-17/h4-7,12H,3,8-11H2,1-2H3
InChIKeyKXYMWZGEXCKLJY-UHFFFAOYSA-N
MW449.37 g/mol
LogP3.23
Rot. Bonds3

About 2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile

2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 1488111) has the molecular formula C19H21BrN4O2S and a molecular weight of 449.37 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID1488111
Molecular FormulaC19H21BrN4O2S
Molecular Weight449.37 g/mol
Exact Mass448.06
IUPAC Name2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CCCN(S(=O)(=O)c3ccc(Br)cc3)CC2)n1
InChIInChI=1S/C19H21BrN4O2S/c1-14-12-15(2)22-19(18(14)13-21)23-8-3-9-24(11-10-23)27(25,26)17-6-4-16(20)5-7-17/h4-7,12H,3,8-11H2,1-2H3
InChIKeyKXYMWZGEXCKLJY-UHFFFAOYSA-N
XLogP3.23
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.37
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile (CID 1488111) is 2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(N2CCCN(S(=O)(=O)c3ccc(Br)cc3)CC2)n1.
What is the InChIKey of 2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is KXYMWZGEXCKLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O2S/c1-14-12-15(2)22-19(18(14)13-21)23-8-3-9-24(11-10-23)27(25,26)17-6-4-16(20)5-7-17/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of 2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile?
2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 449.37 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 1488111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).