N-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-4-methyl-N-(3-nitrophenyl)benzenesulfonamide

C20H25N3O6S — CID 1421082

IUPACN-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-4-methyl-N-(3-nitrophenyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C[C@H](O)CN2CCOCC2)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H25N3O6S/c1-16-5-7-20(8-6-16)30(27,28)22(17-3-2-4-18(13-17)23(25)26)15-19(24)14-21-9-11-29-12-10-21/h2-8,13,19,24H,9-12,14-15H2,1H3/t19-/m1/s1
InChIKeyXOEYUOBYAGGAKL-LJQANCHMSA-N
MW435.50 g/mol
LogP1.79
Rot. Bonds8

About N-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-4-methyl-N-(3-nitrophenyl)benzenesulfonamide

N-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-4-methyl-N-(3-nitrophenyl)benzenesulfonamide (PubChem CID 1421082) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-4-methyl-N-(3-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-4-methyl-N-(3-nitrophenyl)benzenesulfonamide
PubChem CID1421082
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC NameN-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-4-methyl-N-(3-nitrophenyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C[C@H](O)CN2CCOCC2)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H25N3O6S/c1-16-5-7-20(8-6-16)30(27,28)22(17-3-2-4-18(13-17)23(25)26)15-19(24)14-21-9-11-29-12-10-21/h2-8,13,19,24H,9-12,14-15H2,1H3/t19-/m1/s1
InChIKeyXOEYUOBYAGGAKL-LJQANCHMSA-N
XLogP1.79
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(2-hydroxy-3-morpholin-4-ylpropyl)-N-phenylbenzenesulfonamide
CID 3133092
N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(3-nitrophenyl)benzenesulfonamide
CID 1330392
N-[3-(dimethylamino)-2-hydroxypropyl]-N-(3-nitrophenyl)benzenesulfonamide
CID 3133112
N-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-4-methyl-N-phenylbenzenesulfonamide
CID 1077012
N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-4-methyl-N-phenylbenzenesulfonamide
CID 3151264
[3-[N-(benzenesulfonyl)-3-nitroanilino]-2-hydroxypropyl]-dimethylazanium chloride
CID 44654735
N-(2-hydroxy-3-piperidin-1-ylpropyl)-N-(4-nitrophenyl)benzenesulfonamide;hydrochloride
CID 52998314
N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methylphenyl)benzenesulfonamide
CID 1077008
N-methyl-N-(2-morpholin-4-ylethyl)-3-nitroaniline
CID 173013317
N-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 1125478
N-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 1125517
N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methyl-N-phenylbenzenesulfonamide
CID 3451825

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-4-methyl-N-(3-nitrophenyl)benzenesulfonamide?
The IUPAC name of N-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-4-methyl-N-(3-nitrophenyl)benzenesulfonamide (CID 1421082) is N-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-4-methyl-N-(3-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for N-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-4-methyl-N-(3-nitrophenyl)benzenesulfonamide?
The canonical SMILES for N-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-4-methyl-N-(3-nitrophenyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C[C@H](O)CN2CCOCC2)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-4-methyl-N-(3-nitrophenyl)benzenesulfonamide?
The InChIKey is XOEYUOBYAGGAKL-LJQANCHMSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-16-5-7-20(8-6-16)30(27,28)22(17-3-2-4-18(13-17)23(25)26)15-19(24)14-21-9-11-29-12-10-21/h2-8,13,19,24H,9-12,14-15H2,1H3/t19-/m1/s1.
What are the key properties of N-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-4-methyl-N-(3-nitrophenyl)benzenesulfonamide?
N-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-4-methyl-N-(3-nitrophenyl)benzenesulfonamide has a molecular weight of 435.50 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-4-methyl-N-(3-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 1421082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).