ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate

C15H22N2O4S — CID 110799188

IUPACethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C15H22N2O4S/c1-3-21-15(18)16-9-4-10-17(12-11-16)22(19,20)14-7-5-13(2)6-8-14/h5-8H,3-4,9-12H2,1-2H3
InChIKeyNEPPWVLWRHEJRI-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.85
Rot. Bonds3

About ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate

ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate (PubChem CID 110799188) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
PubChem CID110799188
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Nameethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C15H22N2O4S/c1-3-21-15(18)16-9-4-10-17(12-11-16)22(19,20)14-7-5-13(2)6-8-14/h5-8H,3-4,9-12H2,1-2H3
InChIKeyNEPPWVLWRHEJRI-UHFFFAOYSA-N
XLogP1.85
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 ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepane-1-carboxylate
CID 110799238
ethyl 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane-1-carboxylate
CID 110799195
2-ethyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110797979
(2R)-2-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 93239817
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 849899
ethyl 4-(4-cyclohexylphenyl)sulfonylpiperazine-1-carboxylate
CID 1262754
ethyl 4-[4-(diethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 47952715
ethyl 4-ethylsulfonyl-1,4-diazepane-1-carboxylate
CID 110799183
ethyl 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]piperazine-1-carboxylate
CID 55345023
ethyl 4-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]piperazine-1-carboxylate
CID 17458579
oxolan-2-ylmethyl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 3396448
cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 38838505

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The IUPAC name of ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate (CID 110799188) is ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate is CCOC(=O)N1CCCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The InChIKey is NEPPWVLWRHEJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-3-21-15(18)16-9-4-10-17(12-11-16)22(19,20)14-7-5-13(2)6-8-14/h5-8H,3-4,9-12H2,1-2H3.
What are the key properties of ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate?
ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate has a molecular weight of 326.42 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110799188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).