[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone

C19H23N3O3S — CID 110798877

IUPAC[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
SMILESCc1ccccc1CS(=O)(=O)N1CCCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C19H23N3O3S/c1-16-6-2-3-7-18(16)15-26(24,25)22-11-5-10-21(12-13-22)19(23)17-8-4-9-20-14-17/h2-4,6-9,14H,5,10-13,15H2,1H3
InChIKeyJICPGSONBABDPJ-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.07
Rot. Bonds4

About [4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone

[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone (PubChem CID 110798877) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is [4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
PubChem CID110798877
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
SMILESCc1ccccc1CS(=O)(=O)N1CCCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C19H23N3O3S/c1-16-6-2-3-7-18(16)15-26(24,25)22-11-5-10-21(12-13-22)19(23)17-8-4-9-20-14-17/h2-4,6-9,14H,5,10-13,15H2,1H3
InChIKeyJICPGSONBABDPJ-UHFFFAOYSA-N
XLogP2.07
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-benzylsulfonyl-1,4-diazepan-1-yl)-pyridin-3-ylmethanone
CID 110798876
(3-methylphenyl)-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110294263
methyl 4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxylate
CID 110799061
[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 110797601
4-[(2-methylphenyl)methylsulfonyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110812023
[4-(2-methylphenyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 70731187
N-tert-butyl-4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxamide
CID 110812024
1-[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110797268
[4-(2-phenylethylsulfonyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 110364647
(2-chlorophenyl)-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110365481
cyclopentyl-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110364805
pyridin-3-yl-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9496594

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone (CID 110798877) is [4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone is Cc1ccccc1CS(=O)(=O)N1CCCN(C(=O)c2cccnc2)CC1.
What is the InChIKey of [4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone?
The InChIKey is JICPGSONBABDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-16-6-2-3-7-18(16)15-26(24,25)22-11-5-10-21(12-13-22)19(23)17-8-4-9-20-14-17/h2-4,6-9,14H,5,10-13,15H2,1H3.
What are the key properties of [4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone?
[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone has a molecular weight of 373.48 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 110798877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).