N-[3-(dimethylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-4-nitrobenzenesulfonamide

C18H23N3O5S — CID 2884853

IUPACN-[3-(dimethylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-4-nitrobenzenesulfonamide
SMILESCc1ccc(N(CC(O)CN(C)C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H23N3O5S/c1-14-4-6-15(7-5-14)20(13-17(22)12-19(2)3)27(25,26)18-10-8-16(9-11-18)21(23)24/h4-11,17,22H,12-13H2,1-3H3
InChIKeyRIMYGYJJTHFXFJ-UHFFFAOYSA-N
MW393.47 g/mol
LogP2.02
Rot. Bonds8

About N-[3-(dimethylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-4-nitrobenzenesulfonamide

N-[3-(dimethylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-4-nitrobenzenesulfonamide (PubChem CID 2884853) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[3-(dimethylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-4-nitrobenzenesulfonamide
PubChem CID2884853
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC NameN-[3-(dimethylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-4-nitrobenzenesulfonamide
SMILESCc1ccc(N(CC(O)CN(C)C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H23N3O5S/c1-14-4-6-15(7-5-14)20(13-17(22)12-19(2)3)27(25,26)18-10-8-16(9-11-18)21(23)24/h4-11,17,22H,12-13H2,1-3H3
InChIKeyRIMYGYJJTHFXFJ-UHFFFAOYSA-N
XLogP2.02
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-[3-(dimethylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-4-nitrobenzenesulfonamide (CID 2884853) is N-[3-(dimethylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-(dimethylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-(dimethylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-4-nitrobenzenesulfonamide is Cc1ccc(N(CC(O)CN(C)C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[3-(dimethylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-4-nitrobenzenesulfonamide?
The InChIKey is RIMYGYJJTHFXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-14-4-6-15(7-5-14)20(13-17(22)12-19(2)3)27(25,26)18-10-8-16(9-11-18)21(23)24/h4-11,17,22H,12-13H2,1-3H3.
What are the key properties of N-[3-(dimethylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-4-nitrobenzenesulfonamide?
N-[3-(dimethylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-4-nitrobenzenesulfonamide has a molecular weight of 393.47 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 2884853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).