(4-benzylsulfonyl-1,4-diazepan-1-yl)-pyridin-3-ylmethanone

C18H21N3O3S — CID 110798876

IUPAC(4-benzylsulfonyl-1,4-diazepan-1-yl)-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C18H21N3O3S/c22-18(17-8-4-9-19-14-17)20-10-5-11-21(13-12-20)25(23,24)15-16-6-2-1-3-7-16/h1-4,6-9,14H,5,10-13,15H2
InChIKeyHFOHQYBESHACSF-UHFFFAOYSA-N
MW359.45 g/mol
LogP1.76
Rot. Bonds4

About (4-benzylsulfonyl-1,4-diazepan-1-yl)-pyridin-3-ylmethanone

(4-benzylsulfonyl-1,4-diazepan-1-yl)-pyridin-3-ylmethanone (PubChem CID 110798876) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is (4-benzylsulfonyl-1,4-diazepan-1-yl)-pyridin-3-ylmethanone.

Molecular Properties

Compound Name(4-benzylsulfonyl-1,4-diazepan-1-yl)-pyridin-3-ylmethanone
PubChem CID110798876
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name(4-benzylsulfonyl-1,4-diazepan-1-yl)-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C18H21N3O3S/c22-18(17-8-4-9-19-14-17)20-10-5-11-21(13-12-20)25(23,24)15-16-6-2-1-3-7-16/h1-4,6-9,14H,5,10-13,15H2
InChIKeyHFOHQYBESHACSF-UHFFFAOYSA-N
XLogP1.76
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 110798877
[4-(2-phenylethylsulfonyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 110364647
(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 9226953
[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 110798205
4-benzylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 27516632
1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-chloroethanone
CID 156907199
1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one
CID 110797784
5-(4-benzylsulfonylpiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120684796
1-benzylsulfonyl-4-pyridin-3-ylsulfonylpiperazine
CID 55627851
[4-(2-phenylethylsulfonyl)-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
CID 110810537
(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrrol-3-yl)methanone
CID 110805281
phenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798192

Frequently Asked Questions

What is the IUPAC name of (4-benzylsulfonyl-1,4-diazepan-1-yl)-pyridin-3-ylmethanone?
The IUPAC name of (4-benzylsulfonyl-1,4-diazepan-1-yl)-pyridin-3-ylmethanone (CID 110798876) is (4-benzylsulfonyl-1,4-diazepan-1-yl)-pyridin-3-ylmethanone.
What is the SMILES notation for (4-benzylsulfonyl-1,4-diazepan-1-yl)-pyridin-3-ylmethanone?
The canonical SMILES for (4-benzylsulfonyl-1,4-diazepan-1-yl)-pyridin-3-ylmethanone is O=C(c1cccnc1)N1CCCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylsulfonyl-1,4-diazepan-1-yl)-pyridin-3-ylmethanone?
The InChIKey is HFOHQYBESHACSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c22-18(17-8-4-9-19-14-17)20-10-5-11-21(13-12-20)25(23,24)15-16-6-2-1-3-7-16/h1-4,6-9,14H,5,10-13,15H2.
What are the key properties of (4-benzylsulfonyl-1,4-diazepan-1-yl)-pyridin-3-ylmethanone?
(4-benzylsulfonyl-1,4-diazepan-1-yl)-pyridin-3-ylmethanone has a molecular weight of 359.45 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylsulfonyl-1,4-diazepan-1-yl)-pyridin-3-ylmethanone is sourced from PubChem (CID 110798876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).