1-[(6-methyl-2-pyridinyl)methyl]-4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepane

C20H25N3O2S — CID 74227072

IUPAC1-[(6-methyl-2-pyridinyl)methyl]-4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepane
SMILESCc1cccc(CN2CCCN(S(=O)(=O)/C=C/c3ccccc3)CC2)n1
InChIInChI=1S/C20H25N3O2S/c1-18-7-5-10-20(21-18)17-22-12-6-13-23(15-14-22)26(24,25)16-11-19-8-3-2-4-9-19/h2-5,7-11,16H,6,12-15,17H2,1H3/b16-11+
InChIKeySIVCMXQOIUKKKC-LFIBNONCSA-N
MW371.51 g/mol
LogP2.90
Rot. Bonds5

About 1-[(6-methyl-2-pyridinyl)methyl]-4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepane

1-[(6-methyl-2-pyridinyl)methyl]-4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepane (PubChem CID 74227072) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 1-[(6-methyl-2-pyridinyl)methyl]-4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(6-methyl-2-pyridinyl)methyl]-4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepane
PubChem CID74227072
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name1-[(6-methyl-2-pyridinyl)methyl]-4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepane
SMILESCc1cccc(CN2CCCN(S(=O)(=O)/C=C/c3ccccc3)CC2)n1
InChIInChI=1S/C20H25N3O2S/c1-18-7-5-10-20(21-18)17-22-12-6-13-23(15-14-22)26(24,25)16-11-19-8-3-2-4-9-19/h2-5,7-11,16H,6,12-15,17H2,1H3/b16-11+
InChIKeySIVCMXQOIUKKKC-LFIBNONCSA-N
XLogP2.90
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-methyl-2-pyridinyl)methyl]-4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepane?
The IUPAC name of 1-[(6-methyl-2-pyridinyl)methyl]-4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepane (CID 74227072) is 1-[(6-methyl-2-pyridinyl)methyl]-4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-[(6-methyl-2-pyridinyl)methyl]-4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepane?
The canonical SMILES for 1-[(6-methyl-2-pyridinyl)methyl]-4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepane is Cc1cccc(CN2CCCN(S(=O)(=O)/C=C/c3ccccc3)CC2)n1.
What is the InChIKey of 1-[(6-methyl-2-pyridinyl)methyl]-4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepane?
The InChIKey is SIVCMXQOIUKKKC-LFIBNONCSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-18-7-5-10-20(21-18)17-22-12-6-13-23(15-14-22)26(24,25)16-11-19-8-3-2-4-9-19/h2-5,7-11,16H,6,12-15,17H2,1H3/b16-11+.
What are the key properties of 1-[(6-methyl-2-pyridinyl)methyl]-4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepane?
1-[(6-methyl-2-pyridinyl)methyl]-4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepane has a molecular weight of 371.51 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methyl-2-pyridinyl)methyl]-4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepane is sourced from PubChem (CID 74227072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).