1-(4-bromo-2-chlorophenyl)sulfonyl-4-methylazepane

C13H17BrClNO2S — CID 62044969

IUPAC1-(4-bromo-2-chlorophenyl)sulfonyl-4-methylazepane
SMILESCC1CCCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C13H17BrClNO2S/c1-10-3-2-7-16(8-6-10)19(17,18)13-5-4-11(14)9-12(13)15/h4-5,9-10H,2-3,6-8H2,1H3
InChIKeyDBQYQJAPQGZHTE-UHFFFAOYSA-N
MW366.71 g/mol
LogP3.91
Rot. Bonds2

About 1-(4-bromo-2-chlorophenyl)sulfonyl-4-methylazepane

1-(4-bromo-2-chlorophenyl)sulfonyl-4-methylazepane (PubChem CID 62044969) has the molecular formula C13H17BrClNO2S and a molecular weight of 366.71 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)sulfonyl-4-methylazepane.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)sulfonyl-4-methylazepane
PubChem CID62044969
Molecular FormulaC13H17BrClNO2S
Molecular Weight366.71 g/mol
Exact Mass364.99
IUPAC Name1-(4-bromo-2-chlorophenyl)sulfonyl-4-methylazepane
SMILESCC1CCCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C13H17BrClNO2S/c1-10-3-2-7-16(8-6-10)19(17,18)13-5-4-11(14)9-12(13)15/h4-5,9-10H,2-3,6-8H2,1H3
InChIKeyDBQYQJAPQGZHTE-UHFFFAOYSA-N
XLogP3.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.71
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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(3S)-1-(4-bromo-2-chlorophenyl)sulfonylpiperidin-3-ol
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CID 27210471
1-(4-bromo-2-chlorophenyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine
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1-(4-bromo-2-chlorophenyl)sulfonyl-N'-hydroxypiperidine-4-carboximidamide
CID 77038531
[1-(4-bromo-2-chlorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119971923
ethyl 1-(4-bromo-2-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 42997517
1-(4-bromo-2-chlorophenyl)sulfonyl-4-ethylpiperazine
CID 7975709
1-(4-bromo-2-chlorophenyl)sulfonyl-4-propan-2-ylpiperazine
CID 47117988
5-methyl-2-(4-methylazepan-1-yl)sulfonylaniline
CID 55248434
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CID 65244581

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)sulfonyl-4-methylazepane?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)sulfonyl-4-methylazepane (CID 62044969) is 1-(4-bromo-2-chlorophenyl)sulfonyl-4-methylazepane.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)sulfonyl-4-methylazepane?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)sulfonyl-4-methylazepane is CC1CCCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)sulfonyl-4-methylazepane?
The InChIKey is DBQYQJAPQGZHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO2S/c1-10-3-2-7-16(8-6-10)19(17,18)13-5-4-11(14)9-12(13)15/h4-5,9-10H,2-3,6-8H2,1H3.
What are the key properties of 1-(4-bromo-2-chlorophenyl)sulfonyl-4-methylazepane?
1-(4-bromo-2-chlorophenyl)sulfonyl-4-methylazepane has a molecular weight of 366.71 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)sulfonyl-4-methylazepane is sourced from PubChem (CID 62044969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).