N-[(2S)-2-amino-3,3-dimethylbutyl]-N-methylpiperidine-1-sulfonamide;N-[(2S)-2-isocyanato-3,3-dimethylbutyl]-N-methylpiperidine-1-sulfonamide;hydrochloride

C25H53ClN6O5S2 — CID 157265456

IUPACN-[(2S)-2-amino-3,3-dimethylbutyl]-N-methylpiperidine-1-sulfonamide;N-[(2S)-2-isocyanato-3,3-dimethylbutyl]-N-methylpiperidine-1-sulfonamide;hydrochloride
SMILESCN(C[C@@H](N)C(C)(C)C)S(=O)(=O)N1CCCCC1.CN(C[C@@H](N=C=O)C(C)(C)C)S(=O)(=O)N1CCCCC1.Cl
InChIInChI=1S/C13H25N3O3S.C12H27N3O2S.ClH/c1-13(2,3)12(14-11-17)10-15(4)20(18,19)16-8-6-5-7-9-16;1-12(2,3)11(13)10-14(4)18(16,17)15-8-6-5-7-9-15;/h12H,5-10H2,1-4H3;11H,5-10,13H2,1-4H3;1H/t12-;11-;/m11./s1
InChIKeyDHLCRYGRFMHRBL-BFRNMVGLSA-N
MW617.32 g/mol
LogP2.84
Rot. Bonds9

About N-[(2S)-2-amino-3,3-dimethylbutyl]-N-methylpiperidine-1-sulfonamide;N-[(2S)-2-isocyanato-3,3-dimethylbutyl]-N-methylpiperidine-1-sulfonamide;hydrochloride

N-[(2S)-2-amino-3,3-dimethylbutyl]-N-methylpiperidine-1-sulfonamide;N-[(2S)-2-isocyanato-3,3-dimethylbutyl]-N-methylpiperidine-1-sulfonamide;hydrochloride (PubChem CID 157265456) has the molecular formula C25H53ClN6O5S2 and a molecular weight of 617.32 g/mol. Its IUPAC name is N-[(2S)-2-amino-3,3-dimethylbutyl]-N-methylpiperidine-1-sulfonamide;N-[(2S)-2-isocyanato-3,3-dimethylbutyl]-N-methylpiperidine-1-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-2-amino-3,3-dimethylbutyl]-N-methylpiperidine-1-sulfonamide;N-[(2S)-2-isocyanato-3,3-dimethylbutyl]-N-methylpiperidine-1-sulfonamide;hydrochloride
PubChem CID157265456
Molecular FormulaC25H53ClN6O5S2
Molecular Weight617.32 g/mol
Exact Mass616.32
IUPAC NameN-[(2S)-2-amino-3,3-dimethylbutyl]-N-methylpiperidine-1-sulfonamide;N-[(2S)-2-isocyanato-3,3-dimethylbutyl]-N-methylpiperidine-1-sulfonamide;hydrochloride
SMILESCN(C[C@@H](N)C(C)(C)C)S(=O)(=O)N1CCCCC1.CN(C[C@@H](N=C=O)C(C)(C)C)S(=O)(=O)N1CCCCC1.Cl
InChIInChI=1S/C13H25N3O3S.C12H27N3O2S.ClH/c1-13(2,3)12(14-11-17)10-15(4)20(18,19)16-8-6-5-7-9-16;1-12(2,3)11(13)10-14(4)18(16,17)15-8-6-5-7-9-15;/h12H,5-10H2,1-4H3;11H,5-10,13H2,1-4H3;1H/t12-;11-;/m11./s1
InChIKeyDHLCRYGRFMHRBL-BFRNMVGLSA-N
XLogP2.84
TPSA136.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-3,3-dimethylbutyl]-N-methylpiperidine-1-sulfonamide;N-[(2S)-2-isocyanato-3,3-dimethylbutyl]-N-methylpiperidine-1-sulfonamide;hydrochloride?
The IUPAC name of N-[(2S)-2-amino-3,3-dimethylbutyl]-N-methylpiperidine-1-sulfonamide;N-[(2S)-2-isocyanato-3,3-dimethylbutyl]-N-methylpiperidine-1-sulfonamide;hydrochloride (CID 157265456) is N-[(2S)-2-amino-3,3-dimethylbutyl]-N-methylpiperidine-1-sulfonamide;N-[(2S)-2-isocyanato-3,3-dimethylbutyl]-N-methylpiperidine-1-sulfonamide;hydrochloride.
What is the SMILES notation for N-[(2S)-2-amino-3,3-dimethylbutyl]-N-methylpiperidine-1-sulfonamide;N-[(2S)-2-isocyanato-3,3-dimethylbutyl]-N-methylpiperidine-1-sulfonamide;hydrochloride?
The canonical SMILES for N-[(2S)-2-amino-3,3-dimethylbutyl]-N-methylpiperidine-1-sulfonamide;N-[(2S)-2-isocyanato-3,3-dimethylbutyl]-N-methylpiperidine-1-sulfonamide;hydrochloride is CN(C[C@@H](N)C(C)(C)C)S(=O)(=O)N1CCCCC1.CN(C[C@@H](N=C=O)C(C)(C)C)S(=O)(=O)N1CCCCC1.Cl.
What is the InChIKey of N-[(2S)-2-amino-3,3-dimethylbutyl]-N-methylpiperidine-1-sulfonamide;N-[(2S)-2-isocyanato-3,3-dimethylbutyl]-N-methylpiperidine-1-sulfonamide;hydrochloride?
The InChIKey is DHLCRYGRFMHRBL-BFRNMVGLSA-N. The full InChI is InChI=1S/C13H25N3O3S.C12H27N3O2S.ClH/c1-13(2,3)12(14-11-17)10-15(4)20(18,19)16-8-6-5-7-9-16;1-12(2,3)11(13)10-14(4)18(16,17)15-8-6-5-7-9-15;/h12H,5-10H2,1-4H3;11H,5-10,13H2,1-4H3;1H/t12-;11-;/m11./s1.
What are the key properties of N-[(2S)-2-amino-3,3-dimethylbutyl]-N-methylpiperidine-1-sulfonamide;N-[(2S)-2-isocyanato-3,3-dimethylbutyl]-N-methylpiperidine-1-sulfonamide;hydrochloride?
N-[(2S)-2-amino-3,3-dimethylbutyl]-N-methylpiperidine-1-sulfonamide;N-[(2S)-2-isocyanato-3,3-dimethylbutyl]-N-methylpiperidine-1-sulfonamide;hydrochloride has a molecular weight of 617.32 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-amino-3,3-dimethylbutyl]-N-methylpiperidine-1-sulfonamide;N-[(2S)-2-isocyanato-3,3-dimethylbutyl]-N-methylpiperidine-1-sulfonamide;hydrochloride is sourced from PubChem (CID 157265456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).