N-[(1R)-1-(6-bromo-2-pyridinyl)-2,2-dimethylpropyl]-4-methylbenzenesulfonamide

C17H21BrN2O2S — CID 101389491

IUPACN-[(1R)-1-(6-bromo-2-pyridinyl)-2,2-dimethylpropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](c2cccc(Br)n2)C(C)(C)C)cc1
InChIInChI=1S/C17H21BrN2O2S/c1-12-8-10-13(11-9-12)23(21,22)20-16(17(2,3)4)14-6-5-7-15(18)19-14/h5-11,16,20H,1-4H3/t16-/m0/s1
InChIKeyVZLZXERFUAMEJN-INIZCTEOSA-N
MW397.34 g/mol
LogP4.22
Rot. Bonds4

About N-[(1R)-1-(6-bromo-2-pyridinyl)-2,2-dimethylpropyl]-4-methylbenzenesulfonamide

N-[(1R)-1-(6-bromo-2-pyridinyl)-2,2-dimethylpropyl]-4-methylbenzenesulfonamide (PubChem CID 101389491) has the molecular formula C17H21BrN2O2S and a molecular weight of 397.34 g/mol. Its IUPAC name is N-[(1R)-1-(6-bromo-2-pyridinyl)-2,2-dimethylpropyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-(6-bromo-2-pyridinyl)-2,2-dimethylpropyl]-4-methylbenzenesulfonamide
PubChem CID101389491
Molecular FormulaC17H21BrN2O2S
Molecular Weight397.34 g/mol
Exact Mass396.05
IUPAC NameN-[(1R)-1-(6-bromo-2-pyridinyl)-2,2-dimethylpropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](c2cccc(Br)n2)C(C)(C)C)cc1
InChIInChI=1S/C17H21BrN2O2S/c1-12-8-10-13(11-9-12)23(21,22)20-16(17(2,3)4)14-6-5-7-15(18)19-14/h5-11,16,20H,1-4H3/t16-/m0/s1
InChIKeyVZLZXERFUAMEJN-INIZCTEOSA-N
XLogP4.22
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[(1S)-1-(6-methyl-2-pyridinyl)ethyl]benzenesulfonamide
CID 101389487
N-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-(6-bromo-2-pyridinyl)propyl]-4-methylbenzenesulfonamide
CID 102389637
N-[(2R)-3,3-dimethylbutan-2-yl]-4-methylbenzenesulfonamide
CID 11637441
N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-methylbenzenesulfonamide
CID 26599279
4-methyl-N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 102415815
N-but-3-yn-2-yl-4-methylbenzenesulfonamide
CID 101246920
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-methylbenzenesulfonamide
CID 24786515
4-methyl-N-[(1R)-1-pyridin-2-ylethyl]benzenesulfonamide
CID 40664770
4-methyl-N-[(2S)-1-[[6-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propan-2-yl]benzenesulfonamide
CID 132839162
4-methyl-N-[(1R)-2,2,2-trifluoro-1-(furan-2-yl)ethyl]benzenesulfonamide
CID 129406222
N-(1-amino-4,4-dimethylpentan-3-yl)-4-methylbenzenesulfonamide
CID 106357500
N-[(S)-(3-bromophenyl)-phenylmethyl]-4-methylbenzenesulfonamide
CID 102281478

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(6-bromo-2-pyridinyl)-2,2-dimethylpropyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R)-1-(6-bromo-2-pyridinyl)-2,2-dimethylpropyl]-4-methylbenzenesulfonamide (CID 101389491) is N-[(1R)-1-(6-bromo-2-pyridinyl)-2,2-dimethylpropyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-(6-bromo-2-pyridinyl)-2,2-dimethylpropyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R)-1-(6-bromo-2-pyridinyl)-2,2-dimethylpropyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](c2cccc(Br)n2)C(C)(C)C)cc1.
What is the InChIKey of N-[(1R)-1-(6-bromo-2-pyridinyl)-2,2-dimethylpropyl]-4-methylbenzenesulfonamide?
The InChIKey is VZLZXERFUAMEJN-INIZCTEOSA-N. The full InChI is InChI=1S/C17H21BrN2O2S/c1-12-8-10-13(11-9-12)23(21,22)20-16(17(2,3)4)14-6-5-7-15(18)19-14/h5-11,16,20H,1-4H3/t16-/m0/s1.
What are the key properties of N-[(1R)-1-(6-bromo-2-pyridinyl)-2,2-dimethylpropyl]-4-methylbenzenesulfonamide?
N-[(1R)-1-(6-bromo-2-pyridinyl)-2,2-dimethylpropyl]-4-methylbenzenesulfonamide has a molecular weight of 397.34 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(6-bromo-2-pyridinyl)-2,2-dimethylpropyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 101389491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).