N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecane-1-sulfonamide

C21H36N2O6S — CID 71456552

IUPACN-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecane-1-sulfonamide
SMILESCCCCCCCCCCCCS(=O)(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H36N2O6S/c1-2-3-4-5-6-7-8-9-10-11-16-30(28,29)22-20(17-24)21(25)18-12-14-19(15-13-18)23(26)27/h12-15,20-22,24-25H,2-11,16-17H2,1H3/t20-,21-/m1/s1
InChIKeyNFKQILDBHDOUPO-NHCUHLMSSA-N
MW444.59 g/mol
LogP3.83
Rot. Bonds17

About N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecane-1-sulfonamide

N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecane-1-sulfonamide (PubChem CID 71456552) has the molecular formula C21H36N2O6S and a molecular weight of 444.59 g/mol. Its IUPAC name is N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecane-1-sulfonamide
PubChem CID71456552
Molecular FormulaC21H36N2O6S
Molecular Weight444.59 g/mol
Exact Mass444.23
IUPAC NameN-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecane-1-sulfonamide
SMILESCCCCCCCCCCCCS(=O)(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H36N2O6S/c1-2-3-4-5-6-7-8-9-10-11-16-30(28,29)22-20(17-24)21(25)18-12-14-19(15-13-18)23(26)27/h12-15,20-22,24-25H,2-11,16-17H2,1H3/t20-,21-/m1/s1
InChIKeyNFKQILDBHDOUPO-NHCUHLMSSA-N
XLogP3.83
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.59
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecane-1-sulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecane-1-sulfonamide?
The IUPAC name of N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecane-1-sulfonamide (CID 71456552) is N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecane-1-sulfonamide.
What is the SMILES notation for N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecane-1-sulfonamide?
The canonical SMILES for N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecane-1-sulfonamide is CCCCCCCCCCCCS(=O)(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecane-1-sulfonamide?
The InChIKey is NFKQILDBHDOUPO-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H36N2O6S/c1-2-3-4-5-6-7-8-9-10-11-16-30(28,29)22-20(17-24)21(25)18-12-14-19(15-13-18)23(26)27/h12-15,20-22,24-25H,2-11,16-17H2,1H3/t20-,21-/m1/s1.
What are the key properties of N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecane-1-sulfonamide?
N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecane-1-sulfonamide has a molecular weight of 444.59 g/mol, XLogP of 3.83, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecane-1-sulfonamide is sourced from PubChem (CID 71456552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).