2-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline

C13H20N2O3S — CID 62987939

IUPAC2-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
SMILESCc1ccc(S(=O)(=O)N2CCCOC(C)C2)cc1N
InChIInChI=1S/C13H20N2O3S/c1-10-4-5-12(8-13(10)14)19(16,17)15-6-3-7-18-11(2)9-15/h4-5,8,11H,3,6-7,9,14H2,1-2H3
InChIKeyIUOLHKGEVPKPAG-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.38
Rot. Bonds2

About 2-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline

2-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline (PubChem CID 62987939) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline.

Molecular Properties

Compound Name2-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
PubChem CID62987939
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name2-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
SMILESCc1ccc(S(=O)(=O)N2CCCOC(C)C2)cc1N
InChIInChI=1S/C13H20N2O3S/c1-10-4-5-12(8-13(10)14)19(16,17)15-6-3-7-18-11(2)9-15/h4-5,8,11H,3,6-7,9,14H2,1-2H3
InChIKeyIUOLHKGEVPKPAG-UHFFFAOYSA-N
XLogP1.38
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.38
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

2-methyl-5-(2-methylmorpholin-4-yl)sulfonylaniline
CID 43104694
2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62986535
5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyridin-2-amine
CID 62968539
4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenol
CID 62968856
4-(4-fluoro-3-methylphenyl)sulfonyl-2-methylmorpholine
CID 52985823
5-chloro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 55152567
4-(2-methylmorpholin-4-yl)sulfonyl-2-nitroaniline
CID 43348538
methyl 4-(3-amino-4-methylphenyl)sulfonylmorpholine-2-carboxylate
CID 115533508
1-(3-amino-4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 62918017
1-[4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]ethanol
CID 62967994
3-bromo-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62986710
2-methyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline
CID 61419001

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline?
The IUPAC name of 2-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline (CID 62987939) is 2-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline.
What is the SMILES notation for 2-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline?
The canonical SMILES for 2-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline is Cc1ccc(S(=O)(=O)N2CCCOC(C)C2)cc1N.
What is the InChIKey of 2-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline?
The InChIKey is IUOLHKGEVPKPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-10-4-5-12(8-13(10)14)19(16,17)15-6-3-7-18-11(2)9-15/h4-5,8,11H,3,6-7,9,14H2,1-2H3.
What are the key properties of 2-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline?
2-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline has a molecular weight of 284.38 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline is sourced from PubChem (CID 62987939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).