N-(2-amino-6-bromo-4-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide

C12H17BrN2O3S — CID 116813798

IUPACN-(2-amino-6-bromo-4-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide
SMILESCc1cc(N)c(NS(=O)(=O)CC2CCCO2)c(Br)c1
InChIInChI=1S/C12H17BrN2O3S/c1-8-5-10(13)12(11(14)6-8)15-19(16,17)7-9-3-2-4-18-9/h5-6,9,15H,2-4,7,14H2,1H3
InChIKeyYTCUTFHJAXQZDJ-UHFFFAOYSA-N
MW349.25 g/mol
LogP2.26
Rot. Bonds4

About N-(2-amino-6-bromo-4-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide

N-(2-amino-6-bromo-4-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide (PubChem CID 116813798) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is N-(2-amino-6-bromo-4-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide.

Molecular Properties

Compound NameN-(2-amino-6-bromo-4-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide
PubChem CID116813798
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC NameN-(2-amino-6-bromo-4-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide
SMILESCc1cc(N)c(NS(=O)(=O)CC2CCCO2)c(Br)c1
InChIInChI=1S/C12H17BrN2O3S/c1-8-5-10(13)12(11(14)6-8)15-19(16,17)7-9-3-2-4-18-9/h5-6,9,15H,2-4,7,14H2,1H3
InChIKeyYTCUTFHJAXQZDJ-UHFFFAOYSA-N
XLogP2.26
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-3-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 63246840
5-methyl-2-(oxolan-2-ylmethylsulfonyl)aniline
CID 81180714
N-(2-hydroxy-4-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 63247039
2-methyl-3-(oxolan-2-ylmethylsulfonylamino)benzenesulfonamide
CID 63247225
5-chloro-3-methyl-2-(oxolan-2-ylmethylsulfonylamino)benzoic acid
CID 136562330
4-(oxolan-2-ylmethylsulfonylamino)benzenesulfonamide
CID 63247383
N-(4-amino-2-chlorophenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 63246560
3-chloro-4-(oxolan-2-ylmethylsulfonylamino)benzenesulfonamide
CID 63247341
N-(3-amino-2-pyridinyl)-1-(oxolan-2-yl)methanesulfonamide
CID 113391859
N-(5-cyano-2-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 63246993
4-bromo-N'-hydroxy-2-(oxolan-2-ylmethylsulfonylamino)benzenecarboximidamide
CID 107800988
2-bromo-5-(oxan-2-ylmethylsulfonylamino)benzoic acid
CID 136516784

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-6-bromo-4-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide?
The IUPAC name of N-(2-amino-6-bromo-4-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide (CID 116813798) is N-(2-amino-6-bromo-4-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide.
What is the SMILES notation for N-(2-amino-6-bromo-4-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide?
The canonical SMILES for N-(2-amino-6-bromo-4-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide is Cc1cc(N)c(NS(=O)(=O)CC2CCCO2)c(Br)c1.
What is the InChIKey of N-(2-amino-6-bromo-4-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide?
The InChIKey is YTCUTFHJAXQZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-8-5-10(13)12(11(14)6-8)15-19(16,17)7-9-3-2-4-18-9/h5-6,9,15H,2-4,7,14H2,1H3.
What are the key properties of N-(2-amino-6-bromo-4-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide?
N-(2-amino-6-bromo-4-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide has a molecular weight of 349.25 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-6-bromo-4-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide is sourced from PubChem (CID 116813798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).