1-(2,4-dibromophenyl)sulfonyl-4,4-dimethylazepane

C14H19Br2NO2S — CID 65282364

IUPAC1-(2,4-dibromophenyl)sulfonyl-4,4-dimethylazepane
SMILESCC1(C)CCCN(S(=O)(=O)c2ccc(Br)cc2Br)CC1
InChIInChI=1S/C14H19Br2NO2S/c1-14(2)6-3-8-17(9-7-14)20(18,19)13-5-4-11(15)10-12(13)16/h4-5,10H,3,6-9H2,1-2H3
InChIKeyWWCPZJQDEHTJEZ-UHFFFAOYSA-N
MW425.19 g/mol
LogP4.41
Rot. Bonds2

About 1-(2,4-dibromophenyl)sulfonyl-4,4-dimethylazepane

1-(2,4-dibromophenyl)sulfonyl-4,4-dimethylazepane (PubChem CID 65282364) has the molecular formula C14H19Br2NO2S and a molecular weight of 425.19 g/mol. Its IUPAC name is 1-(2,4-dibromophenyl)sulfonyl-4,4-dimethylazepane.

Molecular Properties

Compound Name1-(2,4-dibromophenyl)sulfonyl-4,4-dimethylazepane
PubChem CID65282364
Molecular FormulaC14H19Br2NO2S
Molecular Weight425.19 g/mol
Exact Mass422.95
IUPAC Name1-(2,4-dibromophenyl)sulfonyl-4,4-dimethylazepane
SMILESCC1(C)CCCN(S(=O)(=O)c2ccc(Br)cc2Br)CC1
InChIInChI=1S/C14H19Br2NO2S/c1-14(2)6-3-8-17(9-7-14)20(18,19)13-5-4-11(15)10-12(13)16/h4-5,10H,3,6-9H2,1-2H3
InChIKeyWWCPZJQDEHTJEZ-UHFFFAOYSA-N
XLogP4.41
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.19
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-(4,4-dimethylazepan-1-yl)sulfonylaniline
CID 65283466
1,4-bis[(2,4-dibromophenyl)sulfonyl]-1,4-diazepane
CID 21210164
1-(2-bromo-4-methylphenyl)sulfonyl-4,4-dimethylpiperidine
CID 62924342
1-(2,4-dibromophenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871444
1-(2,4-dibromophenyl)sulfonyl-2,2-dimethylpyrrolidine
CID 63219170
1-(2-bromophenyl)sulfonyl-4,4-dimethylpiperidine
CID 62922388
1-(5-bromo-2-methoxyphenyl)sulfonyl-4,4-dimethylpiperidine
CID 62922390
4,8-bis[(2,4-dibromophenyl)sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane
CID 58245532
4-(2,4-dibromophenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 56510681
1-(2,4-dibromophenyl)sulfonyl-N-methylpyrrolidin-3-amine
CID 115300248
3-(4,4-dimethylazepan-1-yl)sulfonyl-1H-pyridin-4-one
CID 65281865
4-bromo-3-(4,4-dimethylpiperidin-1-yl)sulfonylbenzoic acid
CID 62936223

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dibromophenyl)sulfonyl-4,4-dimethylazepane?
The IUPAC name of 1-(2,4-dibromophenyl)sulfonyl-4,4-dimethylazepane (CID 65282364) is 1-(2,4-dibromophenyl)sulfonyl-4,4-dimethylazepane.
What is the SMILES notation for 1-(2,4-dibromophenyl)sulfonyl-4,4-dimethylazepane?
The canonical SMILES for 1-(2,4-dibromophenyl)sulfonyl-4,4-dimethylazepane is CC1(C)CCCN(S(=O)(=O)c2ccc(Br)cc2Br)CC1.
What is the InChIKey of 1-(2,4-dibromophenyl)sulfonyl-4,4-dimethylazepane?
The InChIKey is WWCPZJQDEHTJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2NO2S/c1-14(2)6-3-8-17(9-7-14)20(18,19)13-5-4-11(15)10-12(13)16/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of 1-(2,4-dibromophenyl)sulfonyl-4,4-dimethylazepane?
1-(2,4-dibromophenyl)sulfonyl-4,4-dimethylazepane has a molecular weight of 425.19 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dibromophenyl)sulfonyl-4,4-dimethylazepane is sourced from PubChem (CID 65282364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).