4-hydroxy-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide

C18H21N3O8S2 — CID 4831846

IUPAC4-hydroxy-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C18H21N3O8S2/c1-29-17-8-5-13(11-18(17)31(27,28)20-9-3-2-4-10-20)19-30(25,26)14-6-7-16(22)15(12-14)21(23)24/h5-8,11-12,19,22H,2-4,9-10H2,1H3
InChIKeyZVFGASGCBDHZTF-UHFFFAOYSA-N
MW471.51 g/mol
LogP2.28
Rot. Bonds7

About 4-hydroxy-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide

4-hydroxy-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide (PubChem CID 4831846) has the molecular formula C18H21N3O8S2 and a molecular weight of 471.51 g/mol. Its IUPAC name is 4-hydroxy-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-hydroxy-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide
PubChem CID4831846
Molecular FormulaC18H21N3O8S2
Molecular Weight471.51 g/mol
Exact Mass471.08
IUPAC Name4-hydroxy-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C18H21N3O8S2/c1-29-17-8-5-13(11-18(17)31(27,28)20-9-3-2-4-10-20)19-30(25,26)14-6-7-16(22)15(12-14)21(23)24/h5-8,11-12,19,22H,2-4,9-10H2,1H3
InChIKeyZVFGASGCBDHZTF-UHFFFAOYSA-N
XLogP2.28
TPSA156.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 39739377
4-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide
CID 26978988
4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 100539406
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-(3-nitrophenyl)methanesulfonamide
CID 92647567
3-ethyl-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100725688
2-chloro-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-5-[(4-methylphenyl)sulfonylamino]benzamide
CID 99939796
5-chloro-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)thiophene-2-sulfonamide
CID 5217515
2-chloro-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 46763944
N-(4-chloro-3-nitrophenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 18278938
1-tert-butyl-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)urea
CID 4803267
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 26982777
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-(4-nitrophenoxy)acetamide
CID 4215827

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-hydroxy-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide (CID 4831846) is 4-hydroxy-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-hydroxy-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-hydroxy-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide is COc1ccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 4-hydroxy-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide?
The InChIKey is ZVFGASGCBDHZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O8S2/c1-29-17-8-5-13(11-18(17)31(27,28)20-9-3-2-4-10-20)19-30(25,26)14-6-7-16(22)15(12-14)21(23)24/h5-8,11-12,19,22H,2-4,9-10H2,1H3.
What are the key properties of 4-hydroxy-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide?
4-hydroxy-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide has a molecular weight of 471.51 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4831846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).