(2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]hexanamide;hydrobromide

C13H22BrN3O3S — CID 171384260

IUPAC(2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]hexanamide;hydrobromide
SMILESBr.Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(N)=O)cc1
InChIInChI=1S/C13H21N3O3S.BrH/c1-10-5-7-11(8-6-10)20(18,19)16-12(13(15)17)4-2-3-9-14;/h5-8,12,16H,2-4,9,14H2,1H3,(H2,15,17);1H/t12-;/m0./s1
InChIKeyXSGCVYFUFYKIJP-YDALLXLXSA-N
MW380.31 g/mol
LogP0.83
Rot. Bonds8

About (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]hexanamide;hydrobromide

(2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]hexanamide;hydrobromide (PubChem CID 171384260) has the molecular formula C13H22BrN3O3S and a molecular weight of 380.31 g/mol. Its IUPAC name is (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]hexanamide;hydrobromide.

Molecular Properties

Compound Name(2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]hexanamide;hydrobromide
PubChem CID171384260
Molecular FormulaC13H22BrN3O3S
Molecular Weight380.31 g/mol
Exact Mass379.06
IUPAC Name(2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]hexanamide;hydrobromide
SMILESBr.Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(N)=O)cc1
InChIInChI=1S/C13H21N3O3S.BrH/c1-10-5-7-11(8-6-10)20(18,19)16-12(13(15)17)4-2-3-9-14;/h5-8,12,16H,2-4,9,14H2,1H3,(H2,15,17);1H/t12-;/m0./s1
InChIKeyXSGCVYFUFYKIJP-YDALLXLXSA-N
XLogP0.83
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.31
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]hexanamide;hydrobromide?
The IUPAC name of (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]hexanamide;hydrobromide (CID 171384260) is (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]hexanamide;hydrobromide.
What is the SMILES notation for (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]hexanamide;hydrobromide?
The canonical SMILES for (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]hexanamide;hydrobromide is Br.Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(N)=O)cc1.
What is the InChIKey of (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]hexanamide;hydrobromide?
The InChIKey is XSGCVYFUFYKIJP-YDALLXLXSA-N. The full InChI is InChI=1S/C13H21N3O3S.BrH/c1-10-5-7-11(8-6-10)20(18,19)16-12(13(15)17)4-2-3-9-14;/h5-8,12,16H,2-4,9,14H2,1H3,(H2,15,17);1H/t12-;/m0./s1.
What are the key properties of (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]hexanamide;hydrobromide?
(2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]hexanamide;hydrobromide has a molecular weight of 380.31 g/mol, XLogP of 0.83, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]hexanamide;hydrobromide is sourced from PubChem (CID 171384260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).