2-[[4-(3,5-dichloro-4-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile

C17H16Cl2N4O2S — CID 24852838

IUPAC2-[[4-(3,5-dichloro-4-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCCN(c2c(Cl)cncc2Cl)CC1
InChIInChI=1S/C17H16Cl2N4O2S/c18-14-11-21-12-15(19)17(14)22-6-3-7-23(9-8-22)26(24,25)16-5-2-1-4-13(16)10-20/h1-2,4-5,11-12H,3,6-9H2
InChIKeyORLKCSWLQNCMAS-UHFFFAOYSA-N
MW411.31 g/mol
LogP3.16
Rot. Bonds3

About 2-[[4-(3,5-dichloro-4-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile

2-[[4-(3,5-dichloro-4-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile (PubChem CID 24852838) has the molecular formula C17H16Cl2N4O2S and a molecular weight of 411.31 g/mol. Its IUPAC name is 2-[[4-(3,5-dichloro-4-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-(3,5-dichloro-4-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile
PubChem CID24852838
Molecular FormulaC17H16Cl2N4O2S
Molecular Weight411.31 g/mol
Exact Mass410.04
IUPAC Name2-[[4-(3,5-dichloro-4-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCCN(c2c(Cl)cncc2Cl)CC1
InChIInChI=1S/C17H16Cl2N4O2S/c18-14-11-21-12-15(19)17(14)22-6-3-7-23(9-8-22)26(24,25)16-5-2-1-4-13(16)10-20/h1-2,4-5,11-12H,3,6-9H2
InChIKeyORLKCSWLQNCMAS-UHFFFAOYSA-N
XLogP3.16
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.31
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,5-dichloro-4-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile?
The IUPAC name of 2-[[4-(3,5-dichloro-4-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile (CID 24852838) is 2-[[4-(3,5-dichloro-4-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 2-[[4-(3,5-dichloro-4-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile?
The canonical SMILES for 2-[[4-(3,5-dichloro-4-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCCN(c2c(Cl)cncc2Cl)CC1.
What is the InChIKey of 2-[[4-(3,5-dichloro-4-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile?
The InChIKey is ORLKCSWLQNCMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O2S/c18-14-11-21-12-15(19)17(14)22-6-3-7-23(9-8-22)26(24,25)16-5-2-1-4-13(16)10-20/h1-2,4-5,11-12H,3,6-9H2.
What are the key properties of 2-[[4-(3,5-dichloro-4-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile?
2-[[4-(3,5-dichloro-4-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile has a molecular weight of 411.31 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,5-dichloro-4-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 24852838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).