N-(3,4-dimethoxyphenyl)-4-fluoro-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzenesulfonamide

C26H28FN3O6S — CID 42853460

IUPACN-(3,4-dimethoxyphenyl)-4-fluoro-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzenesulfonamide
SMILESCOc1ccc(N(C2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)S(=O)(=O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C26H28FN3O6S/c1-35-25-11-8-22(17-26(25)36-2)29(37(33,34)24-9-6-20(27)7-10-24)21-12-14-28(15-13-21)18-19-4-3-5-23(16-19)30(31)32/h3-11,16-17,21H,12-15,18H2,1-2H3
InChIKeyMKDRVTMAWBKFMM-UHFFFAOYSA-N
MW529.59 g/mol
LogP4.61
Rot. Bonds9

About N-(3,4-dimethoxyphenyl)-4-fluoro-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzenesulfonamide

N-(3,4-dimethoxyphenyl)-4-fluoro-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzenesulfonamide (PubChem CID 42853460) has the molecular formula C26H28FN3O6S and a molecular weight of 529.59 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-4-fluoro-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-4-fluoro-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzenesulfonamide
PubChem CID42853460
Molecular FormulaC26H28FN3O6S
Molecular Weight529.59 g/mol
Exact Mass529.17
IUPAC NameN-(3,4-dimethoxyphenyl)-4-fluoro-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzenesulfonamide
SMILESCOc1ccc(N(C2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)S(=O)(=O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C26H28FN3O6S/c1-35-25-11-8-22(17-26(25)36-2)29(37(33,34)24-9-6-20(27)7-10-24)21-12-14-28(15-13-21)18-19-4-3-5-23(16-19)30(31)32/h3-11,16-17,21H,12-15,18H2,1-2H3
InChIKeyMKDRVTMAWBKFMM-UHFFFAOYSA-N
XLogP4.61
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 54.61
H-Bond Donors ≤ 50
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

4-fluoro-N-(3-fluoro-4-methylphenyl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide
CID 46048407
N-(3,4-dimethoxyphenyl)-N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide
CID 46055209
4-methoxy-N-(3-methoxyphenyl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide
CID 10278440
N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide
CID 10300730
4-fluoro-N-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-N-phenylbenzenesulfonamide
CID 46055350
N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 46048365
4-chloro-N-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-N-(4-fluorophenyl)benzenesulfonamide
CID 46048435
4-fluoro-N-(3-fluoro-4-methylphenyl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide
CID 46048408
4-chloro-N-(4-fluorophenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide
CID 46048430
N-(1-benzylpiperidin-4-yl)-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide
CID 10139868
N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide
CID 46055255
4-fluoro-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide
CID 46048142

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-4-fluoro-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzenesulfonamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-4-fluoro-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzenesulfonamide (CID 42853460) is N-(3,4-dimethoxyphenyl)-4-fluoro-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-4-fluoro-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-4-fluoro-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzenesulfonamide is COc1ccc(N(C2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)S(=O)(=O)c2ccc(F)cc2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-4-fluoro-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is MKDRVTMAWBKFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O6S/c1-35-25-11-8-22(17-26(25)36-2)29(37(33,34)24-9-6-20(27)7-10-24)21-12-14-28(15-13-21)18-19-4-3-5-23(16-19)30(31)32/h3-11,16-17,21H,12-15,18H2,1-2H3.
What are the key properties of N-(3,4-dimethoxyphenyl)-4-fluoro-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzenesulfonamide?
N-(3,4-dimethoxyphenyl)-4-fluoro-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 529.59 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-4-fluoro-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 42853460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).