3-amino-5-bromo-N,2-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide

C14H21BrN2O3S — CID 114379300

IUPAC3-amino-5-bromo-N,2-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide
SMILESCc1c(N)cc(Br)cc1S(=O)(=O)N(C)CC1CCCCO1
InChIInChI=1S/C14H21BrN2O3S/c1-10-13(16)7-11(15)8-14(10)21(18,19)17(2)9-12-5-3-4-6-20-12/h7-8,12H,3-6,9,16H2,1-2H3
InChIKeyYMKKOAYMLVRLKC-UHFFFAOYSA-N
MW377.30 g/mol
LogP2.53
Rot. Bonds4

About 3-amino-5-bromo-N,2-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide

3-amino-5-bromo-N,2-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide (PubChem CID 114379300) has the molecular formula C14H21BrN2O3S and a molecular weight of 377.30 g/mol. Its IUPAC name is 3-amino-5-bromo-N,2-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-bromo-N,2-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide
PubChem CID114379300
Molecular FormulaC14H21BrN2O3S
Molecular Weight377.30 g/mol
Exact Mass376.05
IUPAC Name3-amino-5-bromo-N,2-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide
SMILESCc1c(N)cc(Br)cc1S(=O)(=O)N(C)CC1CCCCO1
InChIInChI=1S/C14H21BrN2O3S/c1-10-13(16)7-11(15)8-14(10)21(18,19)17(2)9-12-5-3-4-6-20-12/h7-8,12H,3-6,9,16H2,1-2H3
InChIKeyYMKKOAYMLVRLKC-UHFFFAOYSA-N
XLogP2.53
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 52.53
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

5-amino-4-bromo-2-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 116530173
N,2,3-trimethyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 86825297
3-amino-4-fluoro-N,5-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 115421434
4-amino-3-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 82843648
3-amino-5-bromo-N-(2-hydroxycyclohexyl)-N,2-dimethylbenzenesulfonamide
CID 102631263
5-bromo-4-chloro-N-methyl-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide
CID 80579987
2-(aminomethyl)-N-methyl-N-(oxan-2-ylmethyl)pyridine-3-sulfonamide
CID 106594076
3-bromo-2-chloro-N-methyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 119040582
N,2,4,6-tetramethyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 110733201
methyl 2-[(3-amino-5-bromo-2-methylphenyl)sulfonyl-methylamino]acetate
CID 114378745
2-cyano-N-methyl-N-[[(2R)-oxan-2-yl]methyl]benzenesulfonamide
CID 94195591
5-amino-N-methyl-4-nitro-N-(oxan-2-ylmethyl)thiophene-2-sulfonamide
CID 80730050

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-N,2-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-amino-5-bromo-N,2-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide (CID 114379300) is 3-amino-5-bromo-N,2-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-bromo-N,2-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-bromo-N,2-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide is Cc1c(N)cc(Br)cc1S(=O)(=O)N(C)CC1CCCCO1.
What is the InChIKey of 3-amino-5-bromo-N,2-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide?
The InChIKey is YMKKOAYMLVRLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3S/c1-10-13(16)7-11(15)8-14(10)21(18,19)17(2)9-12-5-3-4-6-20-12/h7-8,12H,3-6,9,16H2,1-2H3.
What are the key properties of 3-amino-5-bromo-N,2-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide?
3-amino-5-bromo-N,2-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide has a molecular weight of 377.30 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-N,2-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 114379300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).