3-bromo-4-(4,4-dimethylazepan-1-yl)sulfonylaniline

C14H21BrN2O2S — CID 65283466

IUPAC3-bromo-4-(4,4-dimethylazepan-1-yl)sulfonylaniline
SMILESCC1(C)CCCN(S(=O)(=O)c2ccc(N)cc2Br)CC1
InChIInChI=1S/C14H21BrN2O2S/c1-14(2)6-3-8-17(9-7-14)20(18,19)13-5-4-11(16)10-12(13)15/h4-5,10H,3,6-9,16H2,1-2H3
InChIKeyXOONXUNXQXKLRY-UHFFFAOYSA-N
MW361.31 g/mol
LogP3.23
Rot. Bonds2

About 3-bromo-4-(4,4-dimethylazepan-1-yl)sulfonylaniline

3-bromo-4-(4,4-dimethylazepan-1-yl)sulfonylaniline (PubChem CID 65283466) has the molecular formula C14H21BrN2O2S and a molecular weight of 361.31 g/mol. Its IUPAC name is 3-bromo-4-(4,4-dimethylazepan-1-yl)sulfonylaniline.

Molecular Properties

Compound Name3-bromo-4-(4,4-dimethylazepan-1-yl)sulfonylaniline
PubChem CID65283466
Molecular FormulaC14H21BrN2O2S
Molecular Weight361.31 g/mol
Exact Mass360.05
IUPAC Name3-bromo-4-(4,4-dimethylazepan-1-yl)sulfonylaniline
SMILESCC1(C)CCCN(S(=O)(=O)c2ccc(N)cc2Br)CC1
InChIInChI=1S/C14H21BrN2O2S/c1-14(2)6-3-8-17(9-7-14)20(18,19)13-5-4-11(16)10-12(13)15/h4-5,10H,3,6-9,16H2,1-2H3
InChIKeyXOONXUNXQXKLRY-UHFFFAOYSA-N
XLogP3.23
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dibromophenyl)sulfonyl-4,4-dimethylazepane
CID 65282364
1-(2-bromo-4-methylphenyl)sulfonyl-4,4-dimethylpiperidine
CID 62924342
3-bromo-4-(4-propylpiperidin-1-yl)sulfonylaniline
CID 62200546
1-(2-bromophenyl)sulfonyl-4,4-dimethylpiperidine
CID 62922388
3-bromo-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62986710
1-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]ethanol
CID 106835153
4-(4,4-dimethylpiperidin-1-yl)sulfonylaniline
CID 62935826
4-chloro-5-(4,4-dimethylazepan-1-yl)sulfonyl-2-fluoroaniline
CID 65283511
2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]acetamide
CID 61140872
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-3-bromoaniline
CID 65319536
[2-(4,4-dimethylazepan-1-yl)sulfonylphenyl]hydrazine
CID 65282986
3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline
CID 79166014

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4,4-dimethylazepan-1-yl)sulfonylaniline?
The IUPAC name of 3-bromo-4-(4,4-dimethylazepan-1-yl)sulfonylaniline (CID 65283466) is 3-bromo-4-(4,4-dimethylazepan-1-yl)sulfonylaniline.
What is the SMILES notation for 3-bromo-4-(4,4-dimethylazepan-1-yl)sulfonylaniline?
The canonical SMILES for 3-bromo-4-(4,4-dimethylazepan-1-yl)sulfonylaniline is CC1(C)CCCN(S(=O)(=O)c2ccc(N)cc2Br)CC1.
What is the InChIKey of 3-bromo-4-(4,4-dimethylazepan-1-yl)sulfonylaniline?
The InChIKey is XOONXUNXQXKLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2S/c1-14(2)6-3-8-17(9-7-14)20(18,19)13-5-4-11(16)10-12(13)15/h4-5,10H,3,6-9,16H2,1-2H3.
What are the key properties of 3-bromo-4-(4,4-dimethylazepan-1-yl)sulfonylaniline?
3-bromo-4-(4,4-dimethylazepan-1-yl)sulfonylaniline has a molecular weight of 361.31 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4,4-dimethylazepan-1-yl)sulfonylaniline is sourced from PubChem (CID 65283466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).