methyl 4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxylate

C15H22N2O4S — CID 110799061

IUPACmethyl 4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(S(=O)(=O)Cc2ccccc2C)CC1
InChIInChI=1S/C15H22N2O4S/c1-13-6-3-4-7-14(13)12-22(19,20)17-9-5-8-16(10-11-17)15(18)21-2/h3-4,6-7H,5,8-12H2,1-2H3
InChIKeyCMJBESYTWSDPAV-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.60
Rot. Bonds3

About methyl 4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxylate

methyl 4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxylate (PubChem CID 110799061) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is methyl 4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxylate
PubChem CID110799061
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Namemethyl 4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(S(=O)(=O)Cc2ccccc2C)CC1
InChIInChI=1S/C15H22N2O4S/c1-13-6-3-4-7-14(13)12-22(19,20)17-9-5-8-16(10-11-17)15(18)21-2/h3-4,6-7H,5,8-12H2,1-2H3
InChIKeyCMJBESYTWSDPAV-UHFFFAOYSA-N
XLogP1.60
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-methylphenyl)methylsulfonyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110812023
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-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 110798877
[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 110797601
4-[(2-methylphenyl)methylsulfonyl]-N-phenylpiperazine-1-carboxamide
CID 110637840
cyclopentyl-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110364805
methyl 4-(2-phenylethylsulfonyl)-1,4-diazepane-1-carboxylate
CID 110799069
(2-chlorophenyl)-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110365481
methyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate
CID 60575119
(3-methylphenyl)-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110294263
1-[(2-methylphenyl)methyl]-4-[(2-methylphenyl)methylsulfonyl]piperazine
CID 110398861

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of methyl 4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxylate (CID 110799061) is methyl 4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for methyl 4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for methyl 4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxylate is COC(=O)N1CCCN(S(=O)(=O)Cc2ccccc2C)CC1.
What is the InChIKey of methyl 4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxylate?
The InChIKey is CMJBESYTWSDPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-13-6-3-4-7-14(13)12-22(19,20)17-9-5-8-16(10-11-17)15(18)21-2/h3-4,6-7H,5,8-12H2,1-2H3.
What are the key properties of methyl 4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxylate?
methyl 4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxylate has a molecular weight of 326.42 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110799061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).