1-(2-bromoethyl)-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane

C14H21BrN2O3S — CID 80677457

IUPAC1-(2-bromoethyl)-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane
SMILESCOc1ccc(S(=O)(=O)N2CCCN(CCBr)CC2)cc1
InChIInChI=1S/C14H21BrN2O3S/c1-20-13-3-5-14(6-4-13)21(18,19)17-9-2-8-16(10-7-15)11-12-17/h3-6H,2,7-12H2,1H3
InChIKeySGLMSZKSTBGNAY-UHFFFAOYSA-N
MW377.30 g/mol
LogP1.79
Rot. Bonds5

About 1-(2-bromoethyl)-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane

1-(2-bromoethyl)-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane (PubChem CID 80677457) has the molecular formula C14H21BrN2O3S and a molecular weight of 377.30 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane
PubChem CID80677457
Molecular FormulaC14H21BrN2O3S
Molecular Weight377.30 g/mol
Exact Mass376.05
IUPAC Name1-(2-bromoethyl)-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane
SMILESCOc1ccc(S(=O)(=O)N2CCCN(CCBr)CC2)cc1
InChIInChI=1S/C14H21BrN2O3S/c1-20-13-3-5-14(6-4-13)21(18,19)17-9-2-8-16(10-7-15)11-12-17/h3-6H,2,7-12H2,1H3
InChIKeySGLMSZKSTBGNAY-UHFFFAOYSA-N
XLogP1.79
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 843240
1-(2-imidazol-1-ylethyl)-4-(4-methoxyphenyl)sulfonylpiperazine
CID 90533550
1-(4-methoxyphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 24556314
1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 1168311
1-(4-ethylphenyl)sulfonyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 19684101
4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 26667752
N-cyclohexyl-2-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 52920699
1-[3-(3,4-dichlorophenoxy)propyl]-4-(4-methoxyphenyl)sulfonylpiperazine
CID 142055515
3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 46479984
1-(4-ethoxyphenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperazine
CID 38253871
N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 18571712
4-methoxy-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]aniline
CID 86099382

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(2-bromoethyl)-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane (CID 80677457) is 1-(2-bromoethyl)-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(2-bromoethyl)-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(2-bromoethyl)-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane is COc1ccc(S(=O)(=O)N2CCCN(CCBr)CC2)cc1.
What is the InChIKey of 1-(2-bromoethyl)-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane?
The InChIKey is SGLMSZKSTBGNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3S/c1-20-13-3-5-14(6-4-13)21(18,19)17-9-2-8-16(10-7-15)11-12-17/h3-6H,2,7-12H2,1H3.
What are the key properties of 1-(2-bromoethyl)-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane?
1-(2-bromoethyl)-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane has a molecular weight of 377.30 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 80677457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).