[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone

C18H26N2O4S — CID 110797601

IUPAC[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
SMILESCc1ccccc1CS(=O)(=O)N1CCCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C18H26N2O4S/c1-15-6-2-3-7-16(15)14-25(22,23)20-10-5-9-19(11-12-20)18(21)17-8-4-13-24-17/h2-3,6-7,17H,4-5,8-14H2,1H3
InChIKeyPFAFFZPPBPVCGS-UHFFFAOYSA-N
MW366.48 g/mol
LogP1.54
Rot. Bonds4

About [4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone

[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone (PubChem CID 110797601) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is [4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
PubChem CID110797601
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Name[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
SMILESCc1ccccc1CS(=O)(=O)N1CCCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C18H26N2O4S/c1-15-6-2-3-7-16(15)14-25(22,23)20-10-5-9-19(11-12-20)18(21)17-8-4-13-24-17/h2-3,6-7,17H,4-5,8-14H2,1H3
InChIKeyPFAFFZPPBPVCGS-UHFFFAOYSA-N
XLogP1.54
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 110817829
cyclopentyl-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110364805
4-[(2-methylphenyl)methylsulfonyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110812023
methyl 4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxylate
CID 110799061
N-tert-butyl-4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxamide
CID 110812024
[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 110798877
1-[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110797268
[4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 56513256
[4-(2-methylphenyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 27233042
1-[(2-methylphenyl)methylsulfonyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-4-carboxamide
CID 92802453
1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110797536
2-(2-chlorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110797575

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone (CID 110797601) is [4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone is Cc1ccccc1CS(=O)(=O)N1CCCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of [4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is PFAFFZPPBPVCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-15-6-2-3-7-16(15)14-25(22,23)20-10-5-9-19(11-12-20)18(21)17-8-4-13-24-17/h2-3,6-7,17H,4-5,8-14H2,1H3.
What are the key properties of [4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone?
[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 366.48 g/mol, XLogP of 1.54, 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]-(oxolan-2-yl)methanone is sourced from PubChem (CID 110797601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).