(2S)-2-aminobutan-1-ol;N-(2-hydroxyethyl)-N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide

C15H27N3O7S — CID 161349871

IUPAC(2S)-2-aminobutan-1-ol;N-(2-hydroxyethyl)-N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide
SMILESCC[C@H](N)CO.O=[N+]([O-])c1ccccc1S(=O)(=O)N(CCO)CCCO
InChIInChI=1S/C11H16N2O6S.C4H11NO/c14-8-3-6-12(7-9-15)20(18,19)11-5-2-1-4-10(11)13(16)17;1-2-4(5)3-6/h1-2,4-5,14-15H,3,6-9H2;4,6H,2-3,5H2,1H3/t;4-/m.0/s1
InChIKeyVNUFAWUNSFZCFF-VWMHFEHESA-N
MW393.46 g/mol
LogP-0.32
Rot. Bonds10

About (2S)-2-aminobutan-1-ol;N-(2-hydroxyethyl)-N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide

(2S)-2-aminobutan-1-ol;N-(2-hydroxyethyl)-N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide (PubChem CID 161349871) has the molecular formula C15H27N3O7S and a molecular weight of 393.46 g/mol. Its IUPAC name is (2S)-2-aminobutan-1-ol;N-(2-hydroxyethyl)-N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name(2S)-2-aminobutan-1-ol;N-(2-hydroxyethyl)-N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide
PubChem CID161349871
Molecular FormulaC15H27N3O7S
Molecular Weight393.46 g/mol
Exact Mass393.16
IUPAC Name(2S)-2-aminobutan-1-ol;N-(2-hydroxyethyl)-N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide
SMILESCC[C@H](N)CO.O=[N+]([O-])c1ccccc1S(=O)(=O)N(CCO)CCCO
InChIInChI=1S/C11H16N2O6S.C4H11NO/c14-8-3-6-12(7-9-15)20(18,19)11-5-2-1-4-10(11)13(16)17;1-2-4(5)3-6/h1-2,4-5,14-15H,3,6-9H2;4,6H,2-3,5H2,1H3/t;4-/m.0/s1
InChIKeyVNUFAWUNSFZCFF-VWMHFEHESA-N
XLogP-0.32
TPSA167.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(2-nitrophenyl)sulfonylhexan-3-amine
CID 106807781
2-nitro-N-[3-[(2-nitrophenyl)sulfonyl-[2-[(2-nitrophenyl)sulfonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 11104964
N,N-di(butan-2-yl)-2-nitrobenzenesulfonamide
CID 2933512
N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide
CID 845097
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024
(2R)-2-(2-nitrophenyl)sulfonylpentane-1,5-diol
CID 102590988
2-[2-(dimethylamino)ethyl-(2-hydroxyethyl)sulfamoyl]-6-nitrobenzamide;hydrochloride
CID 70413453
N-(3-carbazol-9-ylpropyl)-N-ethyl-2-nitrobenzenesulfonamide
CID 67368093
N-(3-hydroxybutyl)-2-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 11047095
2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]acetic acid
CID 178134973
N-butyl-N-(2-hydroxyethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 61448426
N-(3-bromopropyl)-2-nitro-N-(3-phenylpropyl)benzenesulfonamide
CID 23110493

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutan-1-ol;N-(2-hydroxyethyl)-N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide?
The IUPAC name of (2S)-2-aminobutan-1-ol;N-(2-hydroxyethyl)-N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide (CID 161349871) is (2S)-2-aminobutan-1-ol;N-(2-hydroxyethyl)-N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for (2S)-2-aminobutan-1-ol;N-(2-hydroxyethyl)-N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for (2S)-2-aminobutan-1-ol;N-(2-hydroxyethyl)-N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide is CC[C@H](N)CO.O=[N+]([O-])c1ccccc1S(=O)(=O)N(CCO)CCCO.
What is the InChIKey of (2S)-2-aminobutan-1-ol;N-(2-hydroxyethyl)-N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide?
The InChIKey is VNUFAWUNSFZCFF-VWMHFEHESA-N. The full InChI is InChI=1S/C11H16N2O6S.C4H11NO/c14-8-3-6-12(7-9-15)20(18,19)11-5-2-1-4-10(11)13(16)17;1-2-4(5)3-6/h1-2,4-5,14-15H,3,6-9H2;4,6H,2-3,5H2,1H3/t;4-/m.0/s1.
What are the key properties of (2S)-2-aminobutan-1-ol;N-(2-hydroxyethyl)-N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide?
(2S)-2-aminobutan-1-ol;N-(2-hydroxyethyl)-N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide has a molecular weight of 393.46 g/mol, XLogP of -0.32, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminobutan-1-ol;N-(2-hydroxyethyl)-N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 161349871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).