2-[4-(4-bromo-2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol

C13H18BrClN2O3S — CID 63309889

IUPAC2-[4-(4-bromo-2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
SMILESO=S(=O)(c1ccc(Br)cc1Cl)N1CCCN(CCO)CC1
InChIInChI=1S/C13H18BrClN2O3S/c14-11-2-3-13(12(15)10-11)21(19,20)17-5-1-4-16(6-7-17)8-9-18/h2-3,10,18H,1,4-9H2
InChIKeyQNULLMWCWCWVAE-UHFFFAOYSA-N
MW397.72 g/mol
LogP1.79
Rot. Bonds4

About 2-[4-(4-bromo-2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol

2-[4-(4-bromo-2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol (PubChem CID 63309889) has the molecular formula C13H18BrClN2O3S and a molecular weight of 397.72 g/mol. Its IUPAC name is 2-[4-(4-bromo-2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(4-bromo-2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
PubChem CID63309889
Molecular FormulaC13H18BrClN2O3S
Molecular Weight397.72 g/mol
Exact Mass395.99
IUPAC Name2-[4-(4-bromo-2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
SMILESO=S(=O)(c1ccc(Br)cc1Cl)N1CCCN(CCO)CC1
InChIInChI=1S/C13H18BrClN2O3S/c14-11-2-3-13(12(15)10-11)21(19,20)17-5-1-4-16(6-7-17)8-9-18/h2-3,10,18H,1,4-9H2
InChIKeyQNULLMWCWCWVAE-UHFFFAOYSA-N
XLogP1.79
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.72
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(4-bromo-2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(2-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63309886
1-(4-bromo-2-chlorophenyl)sulfonyl-4-(2-bromoethyl)piperazine
CID 80675496
1-(4-bromo-2-chlorophenyl)sulfonyl-4-ethylpiperazine
CID 7975709
2-[4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63310054
2-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63310097
(3S)-1-(4-bromo-2-chlorophenyl)sulfonylpiperidin-3-ol
CID 107225177
1,4-bis[(2,4-dibromophenyl)sulfonyl]-1,4-diazepane
CID 21210164
2-[4-(5-amino-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 107212399
1-(4-bromo-2-chlorophenyl)sulfonyl-4-propan-2-ylpiperazine
CID 47117988
1-(2,5-dibromophenyl)sulfonyl-4-ethyl-1,4-diazepane
CID 56541645
1-(4-bromo-2-chlorophenyl)sulfonyl-4-methylazepane
CID 62044969
2-[4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanol
CID 103833928

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-(4-bromo-2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol (CID 63309889) is 2-[4-(4-bromo-2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-(4-bromo-2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-(4-bromo-2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol is O=S(=O)(c1ccc(Br)cc1Cl)N1CCCN(CCO)CC1.
What is the InChIKey of 2-[4-(4-bromo-2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol?
The InChIKey is QNULLMWCWCWVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2O3S/c14-11-2-3-13(12(15)10-11)21(19,20)17-5-1-4-16(6-7-17)8-9-18/h2-3,10,18H,1,4-9H2.
What are the key properties of 2-[4-(4-bromo-2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol?
2-[4-(4-bromo-2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol has a molecular weight of 397.72 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 63309889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).