5-(aminomethyl)-2-bromo-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide

C13H21BrN2O2S — CID 106079153

IUPAC5-(aminomethyl)-2-bromo-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide
SMILESCC(NS(=O)(=O)c1cc(CN)ccc1Br)C(C)(C)C
InChIInChI=1S/C13H21BrN2O2S/c1-9(13(2,3)4)16-19(17,18)12-7-10(8-15)5-6-11(12)14/h5-7,9,16H,8,15H2,1-4H3
InChIKeyNDKDRKMNNDHQHC-UHFFFAOYSA-N
MW349.29 g/mol
LogP2.62
Rot. Bonds4

About 5-(aminomethyl)-2-bromo-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide

5-(aminomethyl)-2-bromo-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide (PubChem CID 106079153) has the molecular formula C13H21BrN2O2S and a molecular weight of 349.29 g/mol. Its IUPAC name is 5-(aminomethyl)-2-bromo-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-2-bromo-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide
PubChem CID106079153
Molecular FormulaC13H21BrN2O2S
Molecular Weight349.29 g/mol
Exact Mass348.05
IUPAC Name5-(aminomethyl)-2-bromo-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide
SMILESCC(NS(=O)(=O)c1cc(CN)ccc1Br)C(C)(C)C
InChIInChI=1S/C13H21BrN2O2S/c1-9(13(2,3)4)16-19(17,18)12-7-10(8-15)5-6-11(12)14/h5-7,9,16H,8,15H2,1-4H3
InChIKeyNDKDRKMNNDHQHC-UHFFFAOYSA-N
XLogP2.62
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide
CID 106079096
5-(aminomethyl)-2-bromo-N-pentan-2-ylbenzenesulfonamide
CID 106046490
2-bromo-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 25043542
5-(aminomethyl)-2-bromo-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077537
4-amino-2-bromo-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 113457653
2-bromo-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide
CID 115622947
5-(aminomethyl)-2-bromo-N-[(4-methylcyclohexyl)methyl]benzenesulfonamide
CID 106062370
4-(aminomethyl)-2-bromo-N-(1-cyclopropylethyl)benzenesulfonamide
CID 114134360
4-(aminomethyl)-2-bromo-N-(1-phenylethyl)benzenesulfonamide
CID 106035478
5-(aminomethyl)-2-bromo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 106015383
5-(aminomethyl)-2-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
CID 106378308
5-(aminomethyl)-2-bromo-N-(5-chloro-2-methylphenyl)benzenesulfonamide
CID 106031168

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-bromo-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-2-bromo-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide (CID 106079153) is 5-(aminomethyl)-2-bromo-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-2-bromo-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-2-bromo-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide is CC(NS(=O)(=O)c1cc(CN)ccc1Br)C(C)(C)C.
What is the InChIKey of 5-(aminomethyl)-2-bromo-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide?
The InChIKey is NDKDRKMNNDHQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2S/c1-9(13(2,3)4)16-19(17,18)12-7-10(8-15)5-6-11(12)14/h5-7,9,16H,8,15H2,1-4H3.
What are the key properties of 5-(aminomethyl)-2-bromo-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide?
5-(aminomethyl)-2-bromo-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide has a molecular weight of 349.29 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-bromo-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 106079153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).