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

C25H41ClN6O5S2 — CID 159308162

IUPACN-[(2S)-2-amino-3,3-dimethylbutyl]-N-methylpyridine-2-sulfonamide;N-[(2S)-2-isocyanato-3,3-dimethylbutyl]-N-methylpyridine-2-sulfonamide;hydrochloride
SMILESCN(C[C@@H](N)C(C)(C)C)S(=O)(=O)c1ccccn1.CN(C[C@@H](N=C=O)C(C)(C)C)S(=O)(=O)c1ccccn1.Cl
InChIInChI=1S/C13H19N3O3S.C12H21N3O2S.ClH/c1-13(2,3)11(15-10-17)9-16(4)20(18,19)12-7-5-6-8-14-12;1-12(2,3)10(13)9-15(4)18(16,17)11-7-5-6-8-14-11;/h5-8,11H,9H2,1-4H3;5-8,10H,9,13H2,1-4H3;1H/t11-;10-;/m11./s1
InChIKeyISNAFDDJWDDJNV-WXHZISBYSA-N
MW605.23 g/mol
LogP2.95
Rot. Bonds9

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

N-[(2S)-2-amino-3,3-dimethylbutyl]-N-methylpyridine-2-sulfonamide;N-[(2S)-2-isocyanato-3,3-dimethylbutyl]-N-methylpyridine-2-sulfonamide;hydrochloride (PubChem CID 159308162) has the molecular formula C25H41ClN6O5S2 and a molecular weight of 605.23 g/mol. Its IUPAC name is N-[(2S)-2-amino-3,3-dimethylbutyl]-N-methylpyridine-2-sulfonamide;N-[(2S)-2-isocyanato-3,3-dimethylbutyl]-N-methylpyridine-2-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-2-amino-3,3-dimethylbutyl]-N-methylpyridine-2-sulfonamide;N-[(2S)-2-isocyanato-3,3-dimethylbutyl]-N-methylpyridine-2-sulfonamide;hydrochloride
PubChem CID159308162
Molecular FormulaC25H41ClN6O5S2
Molecular Weight605.23 g/mol
Exact Mass604.23
IUPAC NameN-[(2S)-2-amino-3,3-dimethylbutyl]-N-methylpyridine-2-sulfonamide;N-[(2S)-2-isocyanato-3,3-dimethylbutyl]-N-methylpyridine-2-sulfonamide;hydrochloride
SMILESCN(C[C@@H](N)C(C)(C)C)S(=O)(=O)c1ccccn1.CN(C[C@@H](N=C=O)C(C)(C)C)S(=O)(=O)c1ccccn1.Cl
InChIInChI=1S/C13H19N3O3S.C12H21N3O2S.ClH/c1-13(2,3)11(15-10-17)9-16(4)20(18,19)12-7-5-6-8-14-12;1-12(2,3)10(13)9-15(4)18(16,17)11-7-5-6-8-14-11;/h5-8,11H,9H2,1-4H3;5-8,10H,9,13H2,1-4H3;1H/t11-;10-;/m11./s1
InChIKeyISNAFDDJWDDJNV-WXHZISBYSA-N
XLogP2.95
TPSA155.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.23
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-methylpyridine-2-sulfonamide;N-[(2S)-2-isocyanato-3,3-dimethylbutyl]-N-methylpyridine-2-sulfonamide;hydrochloride?
The IUPAC name of N-[(2S)-2-amino-3,3-dimethylbutyl]-N-methylpyridine-2-sulfonamide;N-[(2S)-2-isocyanato-3,3-dimethylbutyl]-N-methylpyridine-2-sulfonamide;hydrochloride (CID 159308162) is N-[(2S)-2-amino-3,3-dimethylbutyl]-N-methylpyridine-2-sulfonamide;N-[(2S)-2-isocyanato-3,3-dimethylbutyl]-N-methylpyridine-2-sulfonamide;hydrochloride.
What is the SMILES notation for N-[(2S)-2-amino-3,3-dimethylbutyl]-N-methylpyridine-2-sulfonamide;N-[(2S)-2-isocyanato-3,3-dimethylbutyl]-N-methylpyridine-2-sulfonamide;hydrochloride?
The canonical SMILES for N-[(2S)-2-amino-3,3-dimethylbutyl]-N-methylpyridine-2-sulfonamide;N-[(2S)-2-isocyanato-3,3-dimethylbutyl]-N-methylpyridine-2-sulfonamide;hydrochloride is CN(C[C@@H](N)C(C)(C)C)S(=O)(=O)c1ccccn1.CN(C[C@@H](N=C=O)C(C)(C)C)S(=O)(=O)c1ccccn1.Cl.
What is the InChIKey of N-[(2S)-2-amino-3,3-dimethylbutyl]-N-methylpyridine-2-sulfonamide;N-[(2S)-2-isocyanato-3,3-dimethylbutyl]-N-methylpyridine-2-sulfonamide;hydrochloride?
The InChIKey is ISNAFDDJWDDJNV-WXHZISBYSA-N. The full InChI is InChI=1S/C13H19N3O3S.C12H21N3O2S.ClH/c1-13(2,3)11(15-10-17)9-16(4)20(18,19)12-7-5-6-8-14-12;1-12(2,3)10(13)9-15(4)18(16,17)11-7-5-6-8-14-11;/h5-8,11H,9H2,1-4H3;5-8,10H,9,13H2,1-4H3;1H/t11-;10-;/m11./s1.
What are the key properties of N-[(2S)-2-amino-3,3-dimethylbutyl]-N-methylpyridine-2-sulfonamide;N-[(2S)-2-isocyanato-3,3-dimethylbutyl]-N-methylpyridine-2-sulfonamide;hydrochloride?
N-[(2S)-2-amino-3,3-dimethylbutyl]-N-methylpyridine-2-sulfonamide;N-[(2S)-2-isocyanato-3,3-dimethylbutyl]-N-methylpyridine-2-sulfonamide;hydrochloride has a molecular weight of 605.23 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-amino-3,3-dimethylbutyl]-N-methylpyridine-2-sulfonamide;N-[(2S)-2-isocyanato-3,3-dimethylbutyl]-N-methylpyridine-2-sulfonamide;hydrochloride is sourced from PubChem (CID 159308162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).