[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-phenylmethanone

C20H24N2O3S — CID 110798205

IUPAC[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-phenylmethanone
SMILESCc1cccc(CS(=O)(=O)N2CCCN(C(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C20H24N2O3S/c1-17-7-5-8-18(15-17)16-26(24,25)22-12-6-11-21(13-14-22)20(23)19-9-3-2-4-10-19/h2-5,7-10,15H,6,11-14,16H2,1H3
InChIKeyJTQXDLUYYGYQQT-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.67
Rot. Bonds4

About [4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-phenylmethanone

[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-phenylmethanone (PubChem CID 110798205) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is [4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-phenylmethanone
PubChem CID110798205
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-phenylmethanone
SMILESCc1cccc(CS(=O)(=O)N2CCCN(C(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C20H24N2O3S/c1-17-7-5-8-18(15-17)16-26(24,25)22-12-6-11-21(13-14-22)20(23)19-9-3-2-4-10-19/h2-5,7-10,15H,6,11-14,16H2,1H3
InChIKeyJTQXDLUYYGYQQT-UHFFFAOYSA-N
XLogP2.67
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methylphenyl)-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110365452
furan-2-yl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone
CID 110798091
cyclopropyl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone
CID 110797103
1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone
CID 110818901
(4-benzylsulfonyl-1,4-diazepan-1-yl)-pyridin-3-ylmethanone
CID 110798876
1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
CID 110819012
phenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798192
(3-methylphenyl)-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110294263
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
(3-methylphenyl)-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 110798274
3-(piperidin-1-ylsulfonylmethyl)benzoic acid
CID 43173213
1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one
CID 110797784

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-phenylmethanone?
The IUPAC name of [4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-phenylmethanone (CID 110798205) is [4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-phenylmethanone?
The canonical SMILES for [4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-phenylmethanone is Cc1cccc(CS(=O)(=O)N2CCCN(C(=O)c3ccccc3)CC2)c1.
What is the InChIKey of [4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-phenylmethanone?
The InChIKey is JTQXDLUYYGYQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-17-7-5-8-18(15-17)16-26(24,25)22-12-6-11-21(13-14-22)20(23)19-9-3-2-4-10-19/h2-5,7-10,15H,6,11-14,16H2,1H3.
What are the key properties of [4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-phenylmethanone?
[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-phenylmethanone has a molecular weight of 372.49 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-phenylmethanone is sourced from PubChem (CID 110798205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).