1-[2-(4-chlorophenyl)sulfonylethyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane

C21H27ClN2O2S — CID 37384440

IUPAC1-[2-(4-chlorophenyl)sulfonylethyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane
SMILESCc1ccccc1CN1CCCN(CCS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H27ClN2O2S/c1-18-5-2-3-6-19(18)17-24-12-4-11-23(13-14-24)15-16-27(25,26)21-9-7-20(22)8-10-21/h2-3,5-10H,4,11-17H2,1H3
InChIKeyGMROJBMXGRMTNE-UHFFFAOYSA-N
MW406.98 g/mol
LogP3.63
Rot. Bonds6

About 1-[2-(4-chlorophenyl)sulfonylethyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane

1-[2-(4-chlorophenyl)sulfonylethyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane (PubChem CID 37384440) has the molecular formula C21H27ClN2O2S and a molecular weight of 406.98 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfonylethyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfonylethyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane
PubChem CID37384440
Molecular FormulaC21H27ClN2O2S
Molecular Weight406.98 g/mol
Exact Mass406.15
IUPAC Name1-[2-(4-chlorophenyl)sulfonylethyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane
SMILESCc1ccccc1CN1CCCN(CCS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H27ClN2O2S/c1-18-5-2-3-6-19(18)17-24-12-4-11-23(13-14-24)15-16-27(25,26)21-9-7-20(22)8-10-21/h2-3,5-10H,4,11-17H2,1H3
InChIKeyGMROJBMXGRMTNE-UHFFFAOYSA-N
XLogP3.63
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.98
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-methylphenyl)methyl]azetidine;hydrochloride
CID 166756979
1-[2-(4-chlorophenyl)sulfonylethyl]-4-(2-phenoxyethyl)piperazine
CID 39746922
1-[2-(4-chlorophenyl)sulfonylethyl]-4-(2-methoxyphenyl)piperazine
CID 36839234
1-[(2-methylphenyl)methyl]-4-(3-propan-2-ylsulfonylpropyl)piperazine
CID 75426221
1-[2-(benzenesulfonyl)ethyl]pyrrolidine;hydrochloride
CID 117068077
1-ethylsulfonyl-4-[(2-methylphenyl)methyl]piperazine
CID 770603
1-[2-(benzenesulfonyl)ethyl]-4-[(3-chlorophenyl)methyl]piperazine
CID 39746579
1-[2-(4-chlorophenyl)sulfonylethyl]piperidin-4-ol
CID 29440148
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38991746
1-(3-chloro-2-fluorophenyl)sulfonyl-4-[(2-methylphenyl)methyl]-1,4-diazepane
CID 39657963
1-[2-(4-chlorophenyl)sulfonylethyl]-4-phenylmethoxypiperidine
CID 55470186
1-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine
CID 154455916

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfonylethyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfonylethyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane (CID 37384440) is 1-[2-(4-chlorophenyl)sulfonylethyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfonylethyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfonylethyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane is Cc1ccccc1CN1CCCN(CCS(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfonylethyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane?
The InChIKey is GMROJBMXGRMTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O2S/c1-18-5-2-3-6-19(18)17-24-12-4-11-23(13-14-24)15-16-27(25,26)21-9-7-20(22)8-10-21/h2-3,5-10H,4,11-17H2,1H3.
What are the key properties of 1-[2-(4-chlorophenyl)sulfonylethyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane?
1-[2-(4-chlorophenyl)sulfonylethyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane has a molecular weight of 406.98 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfonylethyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 37384440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).