(2S)-2-amino-6-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]hexanoic acid

C20H27N5O4S — CID 101250685

IUPAC(2S)-2-amino-6-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]hexanoic acid
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)NCCCC[C@H](N)C(=O)O)cc2)cc1
InChIInChI=1S/C20H27N5O4S/c1-25(2)17-10-6-15(7-11-17)23-24-16-8-12-18(13-9-16)30(28,29)22-14-4-3-5-19(21)20(26)27/h6-13,19,22H,3-5,14,21H2,1-2H3,(H,26,27)/b24-23+/t19-/m0/s1
InChIKeyGDDSFAAYQJAYQJ-SMIQVMJNSA-N
MW433.53 g/mol
LogP3.03
Rot. Bonds11

About (2S)-2-amino-6-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]hexanoic acid

(2S)-2-amino-6-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]hexanoic acid (PubChem CID 101250685) has the molecular formula C20H27N5O4S and a molecular weight of 433.53 g/mol. Its IUPAC name is (2S)-2-amino-6-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]hexanoic acid
PubChem CID101250685
Molecular FormulaC20H27N5O4S
Molecular Weight433.53 g/mol
Exact Mass433.18
IUPAC Name(2S)-2-amino-6-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]hexanoic acid
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)NCCCC[C@H](N)C(=O)O)cc2)cc1
InChIInChI=1S/C20H27N5O4S/c1-25(2)17-10-6-15(7-11-17)23-24-16-8-12-18(13-9-16)30(28,29)22-14-4-3-5-19(21)20(26)27/h6-13,19,22H,3-5,14,21H2,1-2H3,(H,26,27)/b24-23+/t19-/m0/s1
InChIKeyGDDSFAAYQJAYQJ-SMIQVMJNSA-N
XLogP3.03
TPSA137.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-[[4-(dimethylamino)phenyl]sulfonylamino]propanoic acid
CID 67154200
sodium;(2S)-2,6-diaminohexanoic acid;N-[4-(dimethylamino)phenyl]iminosulfamate
CID 87704712
N-[(3R)-3-aminobutyl]-4-(dimethylamino)benzenesulfonamide
CID 139492880
4-[[4-(dimethylamino)phenyl]diazenyl]-N-(2-methylsulfonylsulfanylethyl)benzenesulfonamide
CID 3266790
(2S)-2-amino-4-[(4-aminophenyl)sulfonylamino]butanoic acid
CID 67154285
4-[[4-(dimethylamino)phenyl]diazenyl]-N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]benzenesulfonamide
CID 143678928
2-amino-N-ethyl-6-[(4-methylphenyl)sulfonylamino]hexanamide
CID 71078685
(2,5-dihydroxypyrrol-1-yl) 3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]ethoxy]propanoate
CID 90736519
N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide
CID 138743755
6-[[4-(dimethylamino)phenyl]sulfonylamino]-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyhexanamide
CID 87721429
2-[[4-(dimethylamino)phenyl]sulfonylamino]hexanoic acid
CID 122070000
N-cyano-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide
CID 100975635

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]hexanoic acid (CID 101250685) is (2S)-2-amino-6-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]hexanoic acid is CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)NCCCC[C@H](N)C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-2-amino-6-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]hexanoic acid?
The InChIKey is GDDSFAAYQJAYQJ-SMIQVMJNSA-N. The full InChI is InChI=1S/C20H27N5O4S/c1-25(2)17-10-6-15(7-11-17)23-24-16-8-12-18(13-9-16)30(28,29)22-14-4-3-5-19(21)20(26)27/h6-13,19,22H,3-5,14,21H2,1-2H3,(H,26,27)/b24-23+/t19-/m0/s1.
What are the key properties of (2S)-2-amino-6-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]hexanoic acid?
(2S)-2-amino-6-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]hexanoic acid has a molecular weight of 433.53 g/mol, XLogP of 3.03, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]hexanoic acid is sourced from PubChem (CID 101250685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).