1-(2-morpholin-4-ylsulfonyl-4-nitroanilino)propan-2-ol

C13H19N3O6S — CID 3679991

IUPAC1-(2-morpholin-4-ylsulfonyl-4-nitroanilino)propan-2-ol
SMILESCC(O)CNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C13H19N3O6S/c1-10(17)9-14-12-3-2-11(16(18)19)8-13(12)23(20,21)15-4-6-22-7-5-15/h2-3,8,10,14,17H,4-7,9H2,1H3
InChIKeyKYTSCFXYNMYHRO-UHFFFAOYSA-N
MW345.38 g/mol
LogP0.41
Rot. Bonds6

About 1-(2-morpholin-4-ylsulfonyl-4-nitroanilino)propan-2-ol

1-(2-morpholin-4-ylsulfonyl-4-nitroanilino)propan-2-ol (PubChem CID 3679991) has the molecular formula C13H19N3O6S and a molecular weight of 345.38 g/mol. Its IUPAC name is 1-(2-morpholin-4-ylsulfonyl-4-nitroanilino)propan-2-ol.

Molecular Properties

Compound Name1-(2-morpholin-4-ylsulfonyl-4-nitroanilino)propan-2-ol
PubChem CID3679991
Molecular FormulaC13H19N3O6S
Molecular Weight345.38 g/mol
Exact Mass345.10
IUPAC Name1-(2-morpholin-4-ylsulfonyl-4-nitroanilino)propan-2-ol
SMILESCC(O)CNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C13H19N3O6S/c1-10(17)9-14-12-3-2-11(16(18)19)8-13(12)23(20,21)15-4-6-22-7-5-15/h2-3,8,10,14,17H,4-7,9H2,1H3
InChIKeyKYTSCFXYNMYHRO-UHFFFAOYSA-N
XLogP0.41
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 50.41
H-Bond Donors ≤ 52
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

3-(2-Morpholin-4-ylsulfonyl-4-nitroanilino)propan-1-ol
CID 5054323
4-[2-(4-Ethylpiperazin-1-yl)-5-nitrophenyl]sulfonylmorpholine
CID 558538
4-{[2-(4-Methyl-1-piperazinyl)-5-nitrophenyl]sulfonyl}morpholine
CID 2920401
2-(Hexylamino)-5-nitrobenzenesulfonamide
CID 44586645
2-(hexylamino)-N-methyl-5-nitrobenzenesulfonamide
CID 155167971
5-Nitro-2-(octylamino)benzenesulfonamide
CID 155168039
2-(hexylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide
CID 155168070
N-(4-Morpholin-4-yl-phenyl)-2-nitrobenzenesulfonamide
CID 1118418
2-Morpholin-4-yl-5-nitrobenzenesulfonamide
CID 44586078
N-(2-hydroxy-3-piperidin-1-ylpropyl)-2-nitro-N-phenylbenzenesulfonamide
CID 2885019
N-[3-(morpholin-4-yl)propyl]-3-nitrobenzenesulfonamide
CID 2886188
1-Morpholin-4-yl-2-(morpholin-4-ylsulfonyl)-4-nitrobenzene
CID 3897576

Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-ylsulfonyl-4-nitroanilino)propan-2-ol?
The IUPAC name of 1-(2-morpholin-4-ylsulfonyl-4-nitroanilino)propan-2-ol (CID 3679991) is 1-(2-morpholin-4-ylsulfonyl-4-nitroanilino)propan-2-ol.
What is the SMILES notation for 1-(2-morpholin-4-ylsulfonyl-4-nitroanilino)propan-2-ol?
The canonical SMILES for 1-(2-morpholin-4-ylsulfonyl-4-nitroanilino)propan-2-ol is CC(O)CNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 1-(2-morpholin-4-ylsulfonyl-4-nitroanilino)propan-2-ol?
The InChIKey is KYTSCFXYNMYHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O6S/c1-10(17)9-14-12-3-2-11(16(18)19)8-13(12)23(20,21)15-4-6-22-7-5-15/h2-3,8,10,14,17H,4-7,9H2,1H3.
What are the key properties of 1-(2-morpholin-4-ylsulfonyl-4-nitroanilino)propan-2-ol?
1-(2-morpholin-4-ylsulfonyl-4-nitroanilino)propan-2-ol has a molecular weight of 345.38 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-ylsulfonyl-4-nitroanilino)propan-2-ol is sourced from PubChem (CID 3679991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).