1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-methyl-1,4-diazepane

C14H21BrN2O3S — CID 2561928

IUPAC1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-methyl-1,4-diazepane
SMILESCCOc1ccc(Br)cc1S(=O)(=O)N1CCCN(C)CC1
InChIInChI=1S/C14H21BrN2O3S/c1-3-20-13-6-5-12(15)11-14(13)21(18,19)17-8-4-7-16(2)9-10-17/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyOTAMEIQLZGPYSO-UHFFFAOYSA-N
MW377.30 g/mol
LogP2.17
Rot. Bonds4

About 1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-methyl-1,4-diazepane

1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-methyl-1,4-diazepane (PubChem CID 2561928) has the molecular formula C14H21BrN2O3S and a molecular weight of 377.30 g/mol. Its IUPAC name is 1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-methyl-1,4-diazepane
PubChem CID2561928
Molecular FormulaC14H21BrN2O3S
Molecular Weight377.30 g/mol
Exact Mass376.05
IUPAC Name1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-methyl-1,4-diazepane
SMILESCCOc1ccc(Br)cc1S(=O)(=O)N1CCCN(C)CC1
InChIInChI=1S/C14H21BrN2O3S/c1-3-20-13-6-5-12(15)11-14(13)21(18,19)17-8-4-7-16(2)9-10-17/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyOTAMEIQLZGPYSO-UHFFFAOYSA-N
XLogP2.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-methyl-1,4-diazepane?
The IUPAC name of 1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-methyl-1,4-diazepane (CID 2561928) is 1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-methyl-1,4-diazepane?
The canonical SMILES for 1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-methyl-1,4-diazepane is CCOc1ccc(Br)cc1S(=O)(=O)N1CCCN(C)CC1.
What is the InChIKey of 1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-methyl-1,4-diazepane?
The InChIKey is OTAMEIQLZGPYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3S/c1-3-20-13-6-5-12(15)11-14(13)21(18,19)17-8-4-7-16(2)9-10-17/h5-6,11H,3-4,7-10H2,1-2H3.
What are the key properties of 1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-methyl-1,4-diazepane?
1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-methyl-1,4-diazepane has a molecular weight of 377.30 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-methyl-1,4-diazepane is sourced from PubChem (CID 2561928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).