3-amino-N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]benzenesulfonamide

C15H17N3O6S — CID 40549704

IUPAC3-amino-N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]benzenesulfonamide
SMILESNc1cccc(S(=O)(=O)N[C@@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H17N3O6S/c16-11-2-1-3-13(8-11)25(23,24)17-14(9-19)15(20)10-4-6-12(7-5-10)18(21)22/h1-8,14-15,17,19-20H,9,16H2/t14-,15-/m0/s1
InChIKeyXJFZMYQMBQILKK-GJZGRUSLSA-N
MW367.38 g/mol
LogP0.55
Rot. Bonds7

About 3-amino-N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]benzenesulfonamide

3-amino-N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]benzenesulfonamide (PubChem CID 40549704) has the molecular formula C15H17N3O6S and a molecular weight of 367.38 g/mol. Its IUPAC name is 3-amino-N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]benzenesulfonamide
PubChem CID40549704
Molecular FormulaC15H17N3O6S
Molecular Weight367.38 g/mol
Exact Mass367.08
IUPAC Name3-amino-N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]benzenesulfonamide
SMILESNc1cccc(S(=O)(=O)N[C@@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H17N3O6S/c16-11-2-1-3-13(8-11)25(23,24)17-14(9-19)15(20)10-4-6-12(7-5-10)18(21)22/h1-8,14-15,17,19-20H,9,16H2/t14-,15-/m0/s1
InChIKeyXJFZMYQMBQILKK-GJZGRUSLSA-N
XLogP0.55
TPSA155.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-amino-N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-N-[(1S,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]benzenesulfonamide
CID 40549707
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]methanesulfonamide
CID 3022661
N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
CID 98618274
aniline;cobalt;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;platinum
CID 175608739
(2S,3S)-2-[(3-aminophenyl)sulfonylamino]-3-hydroxy-3-phenylpropanoic acid
CID 40547562
2-[(3-methylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
CID 110880905
3-amino-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 104868507
(1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane
CID 159352873
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)propan-2-yl]acetamide
CID 136985356
2-chloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-hydroxyacetamide
CID 170454742
2-amino-1-(4-nitrophenyl)propane-1,3-diol;nitric acid
CID 165362766

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]benzenesulfonamide?
The IUPAC name of 3-amino-N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]benzenesulfonamide (CID 40549704) is 3-amino-N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-amino-N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]benzenesulfonamide?
The canonical SMILES for 3-amino-N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]benzenesulfonamide is Nc1cccc(S(=O)(=O)N[C@@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-amino-N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]benzenesulfonamide?
The InChIKey is XJFZMYQMBQILKK-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H17N3O6S/c16-11-2-1-3-13(8-11)25(23,24)17-14(9-19)15(20)10-4-6-12(7-5-10)18(21)22/h1-8,14-15,17,19-20H,9,16H2/t14-,15-/m0/s1.
What are the key properties of 3-amino-N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]benzenesulfonamide?
3-amino-N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]benzenesulfonamide has a molecular weight of 367.38 g/mol, XLogP of 0.55, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 40549704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).