N-[3-(dimethylamino)-2-hydroxypropyl]-N-(3-nitrophenyl)benzenesulfonamide

C17H21N3O5S — CID 3133112

IUPACN-[3-(dimethylamino)-2-hydroxypropyl]-N-(3-nitrophenyl)benzenesulfonamide
SMILESCN(C)CC(O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H21N3O5S/c1-18(2)12-16(21)13-19(14-7-6-8-15(11-14)20(22)23)26(24,25)17-9-4-3-5-10-17/h3-11,16,21H,12-13H2,1-2H3
InChIKeyHWKCPJUABXNEDS-UHFFFAOYSA-N
MW379.44 g/mol
LogP1.71
Rot. Bonds8

About N-[3-(dimethylamino)-2-hydroxypropyl]-N-(3-nitrophenyl)benzenesulfonamide

N-[3-(dimethylamino)-2-hydroxypropyl]-N-(3-nitrophenyl)benzenesulfonamide (PubChem CID 3133112) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is N-[3-(dimethylamino)-2-hydroxypropyl]-N-(3-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)-2-hydroxypropyl]-N-(3-nitrophenyl)benzenesulfonamide
PubChem CID3133112
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC NameN-[3-(dimethylamino)-2-hydroxypropyl]-N-(3-nitrophenyl)benzenesulfonamide
SMILESCN(C)CC(O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H21N3O5S/c1-18(2)12-16(21)13-19(14-7-6-8-15(11-14)20(22)23)26(24,25)17-9-4-3-5-10-17/h3-11,16,21H,12-13H2,1-2H3
InChIKeyHWKCPJUABXNEDS-UHFFFAOYSA-N
XLogP1.71
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.71
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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Related Compounds

[3-[N-(benzenesulfonyl)-3-nitroanilino]-2-hydroxypropyl]-dimethylazanium chloride
CID 44654735
N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(3-nitrophenyl)benzenesulfonamide
CID 1330392
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-methylacetamide
CID 846747
N-[(2S)-3-(dipropylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide
CID 2287761
N-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-4-methyl-N-(3-nitrophenyl)benzenesulfonamide
CID 1421082
N-[3-(dimethylamino)-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide chloride
CID 53313632
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 100562533
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide
CID 2261978
N-[3-(dibenzylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide
CID 2884454
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2R)-pentan-2-yl]acetamide
CID 2205189
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]propyl]acetamide
CID 43891787
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 133164974

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)-2-hydroxypropyl]-N-(3-nitrophenyl)benzenesulfonamide?
The IUPAC name of N-[3-(dimethylamino)-2-hydroxypropyl]-N-(3-nitrophenyl)benzenesulfonamide (CID 3133112) is N-[3-(dimethylamino)-2-hydroxypropyl]-N-(3-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(dimethylamino)-2-hydroxypropyl]-N-(3-nitrophenyl)benzenesulfonamide?
The canonical SMILES for N-[3-(dimethylamino)-2-hydroxypropyl]-N-(3-nitrophenyl)benzenesulfonamide is CN(C)CC(O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[3-(dimethylamino)-2-hydroxypropyl]-N-(3-nitrophenyl)benzenesulfonamide?
The InChIKey is HWKCPJUABXNEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-18(2)12-16(21)13-19(14-7-6-8-15(11-14)20(22)23)26(24,25)17-9-4-3-5-10-17/h3-11,16,21H,12-13H2,1-2H3.
What are the key properties of N-[3-(dimethylamino)-2-hydroxypropyl]-N-(3-nitrophenyl)benzenesulfonamide?
N-[3-(dimethylamino)-2-hydroxypropyl]-N-(3-nitrophenyl)benzenesulfonamide has a molecular weight of 379.44 g/mol, XLogP of 1.71, 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-(3-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 3133112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).