3-bromo-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline

C12H17BrN2O3S — CID 62986710

IUPAC3-bromo-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
SMILESCC1CN(S(=O)(=O)c2ccc(N)cc2Br)CCCO1
InChIInChI=1S/C12H17BrN2O3S/c1-9-8-15(5-2-6-18-9)19(16,17)12-4-3-10(14)7-11(12)13/h3-4,7,9H,2,5-6,8,14H2,1H3
InChIKeyNGBCZFUQKLFQSI-UHFFFAOYSA-N
MW349.25 g/mol
LogP1.83
Rot. Bonds2

About 3-bromo-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline

3-bromo-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline (PubChem CID 62986710) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is 3-bromo-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
PubChem CID62986710
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC Name3-bromo-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
SMILESCC1CN(S(=O)(=O)c2ccc(N)cc2Br)CCCO1
InChIInChI=1S/C12H17BrN2O3S/c1-9-8-15(5-2-6-18-9)19(16,17)12-4-3-10(14)7-11(12)13/h3-4,7,9H,2,5-6,8,14H2,1H3
InChIKeyNGBCZFUQKLFQSI-UHFFFAOYSA-N
XLogP1.83
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-dibromo-4-methylphenyl)sulfonyl-2-methyl-1,4-oxazepane
CID 80708119
5-chloro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 55152567
4-(2-bromo-4-fluorophenyl)sulfonyl-2-methylmorpholine
CID 47257439
5-bromo-2-(2-methylmorpholin-4-yl)sulfonylaniline
CID 43257108
2-bromo-3-chloro-6-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 103077465
3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542810
4-(5-bromo-2-methoxyphenyl)sulfonyl-2-methyl-1,4-oxazepane
CID 62967481
3-bromo-4-(4,4-dimethylazepan-1-yl)sulfonylaniline
CID 65283466
4-chloro-2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62988467
2-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62987939
3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline
CID 79166014
4-fluoro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]benzoic acid
CID 102919520

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline?
The IUPAC name of 3-bromo-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline (CID 62986710) is 3-bromo-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline.
What is the SMILES notation for 3-bromo-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline?
The canonical SMILES for 3-bromo-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline is CC1CN(S(=O)(=O)c2ccc(N)cc2Br)CCCO1.
What is the InChIKey of 3-bromo-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline?
The InChIKey is NGBCZFUQKLFQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-9-8-15(5-2-6-18-9)19(16,17)12-4-3-10(14)7-11(12)13/h3-4,7,9H,2,5-6,8,14H2,1H3.
What are the key properties of 3-bromo-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline?
3-bromo-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline has a molecular weight of 349.25 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline is sourced from PubChem (CID 62986710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).