N-[3-[5-fluoro-1-[7-[2-[[3-(furan-2-yl)-5-methylphenyl]sulfonylamino]-2-oxoethoxy]naphthalen-2-yl]pyridin-1-ium-3-yl]-5-methylphenyl]sulfonyl-2-naphthalen-2-yloxyacetamide

C47H37FN3O9S2+ — CID 156858991

IUPACN-[3-[5-fluoro-1-[7-[2-[[3-(furan-2-yl)-5-methylphenyl]sulfonylamino]-2-oxoethoxy]naphthalen-2-yl]pyridin-1-ium-3-yl]-5-methylphenyl]sulfonyl-2-naphthalen-2-yloxyacetamide
SMILESCc1cc(-c2cc(F)c[n+](-c3ccc4ccc(OCC(=O)NS(=O)(=O)c5cc(C)cc(-c6ccco6)c5)cc4c3)c2)cc(S(=O)(=O)NC(=O)COc2ccc3ccccc3c2)c1
InChIInChI=1S/C47H36FN3O9S2/c1-30-16-35(24-43(18-30)61(54,55)49-46(52)28-59-41-13-10-32-6-3-4-7-34(32)22-41)38-20-39(48)27-51(26-38)40-12-9-33-11-14-42(23-36(33)21-40)60-29-47(53)50-62(56,57)44-19-31(2)17-37(25-44)45-8-5-15-58-45/h3-27H,28-29H2,1-2H3,(H-,49,50,52,53)/p+1
InChIKeyWQPPNDHFOPMYDS-UHFFFAOYSA-O
MW870.96 g/mol
LogP7.72
Rot. Bonds13

About N-[3-[5-fluoro-1-[7-[2-[[3-(furan-2-yl)-5-methylphenyl]sulfonylamino]-2-oxoethoxy]naphthalen-2-yl]pyridin-1-ium-3-yl]-5-methylphenyl]sulfonyl-2-naphthalen-2-yloxyacetamide

N-[3-[5-fluoro-1-[7-[2-[[3-(furan-2-yl)-5-methylphenyl]sulfonylamino]-2-oxoethoxy]naphthalen-2-yl]pyridin-1-ium-3-yl]-5-methylphenyl]sulfonyl-2-naphthalen-2-yloxyacetamide (PubChem CID 156858991) has the molecular formula C47H37FN3O9S2+ and a molecular weight of 870.96 g/mol. Its IUPAC name is N-[3-[5-fluoro-1-[7-[2-[[3-(furan-2-yl)-5-methylphenyl]sulfonylamino]-2-oxoethoxy]naphthalen-2-yl]pyridin-1-ium-3-yl]-5-methylphenyl]sulfonyl-2-naphthalen-2-yloxyacetamide.

Molecular Properties

Compound NameN-[3-[5-fluoro-1-[7-[2-[[3-(furan-2-yl)-5-methylphenyl]sulfonylamino]-2-oxoethoxy]naphthalen-2-yl]pyridin-1-ium-3-yl]-5-methylphenyl]sulfonyl-2-naphthalen-2-yloxyacetamide
PubChem CID156858991
Molecular FormulaC47H37FN3O9S2+
Molecular Weight870.96 g/mol
Exact Mass870.19
IUPAC NameN-[3-[5-fluoro-1-[7-[2-[[3-(furan-2-yl)-5-methylphenyl]sulfonylamino]-2-oxoethoxy]naphthalen-2-yl]pyridin-1-ium-3-yl]-5-methylphenyl]sulfonyl-2-naphthalen-2-yloxyacetamide
SMILESCc1cc(-c2cc(F)c[n+](-c3ccc4ccc(OCC(=O)NS(=O)(=O)c5cc(C)cc(-c6ccco6)c5)cc4c3)c2)cc(S(=O)(=O)NC(=O)COc2ccc3ccccc3c2)c1
InChIInChI=1S/C47H36FN3O9S2/c1-30-16-35(24-43(18-30)61(54,55)49-46(52)28-59-41-13-10-32-6-3-4-7-34(32)22-41)38-20-39(48)27-51(26-38)40-12-9-33-11-14-42(23-36(33)21-40)60-29-47(53)50-62(56,57)44-19-31(2)17-37(25-44)45-8-5-15-58-45/h3-27H,28-29H2,1-2H3,(H-,49,50,52,53)/p+1
InChIKeyWQPPNDHFOPMYDS-UHFFFAOYSA-O
XLogP7.72
TPSA161.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.96
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[3-[5-fluoro-1-[7-[2-[[3-(furan-2-yl)-5-methylphenyl]sulfonylamino]-2-oxoethoxy]naphthalen-2-yl]pyridin-1-ium-3-yl]-5-methylphenyl]sulfonyl-2-naphthalen-2-yloxyacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-bromo-5-methylphenyl)sulfonyl-2-naphthalen-2-yloxyacetamide
CID 155554098
N-(3-bromo-5-methylphenyl)sulfonyl-2-(7-methoxynaphthalen-2-yl)oxyacetamide
CID 155551863
N-[[3-(furan-2-yl)pyrazin-2-yl]methyl]-2-naphthalen-2-yloxyacetamide
CID 121198819
N-[(Z)-furan-2-ylmethylideneamino]-2-naphthalen-2-yloxyacetamide
CID 5405073
N-(4-bromophenyl)sulfonyl-2-(3-methylphenoxy)acetamide
CID 1034415
N-(2,5-difluorophenyl)-2-naphthalen-2-yloxyacetamide
CID 7958914
2-methoxy-N'-(2-naphthalen-2-yloxyacetyl)acetohydrazide
CID 3108616
(2S)-2-(4-fluorophenoxy)-N'-(2-naphthalen-2-yloxyacetyl)propanehydrazide
CID 9368212
N-[[(Z)-3-(furan-2-yl)prop-2-enylidene]amino]-2-naphthalen-2-yloxyacetamide
CID 129441481
4-methyl-N'-(2-naphthalen-2-yloxyacetyl)benzohydrazide
CID 809232
N-(3,5-dimethylphenyl)-2-(7-methoxynaphthalen-2-yl)oxyacetamide
CID 7652726
4-methyl-N-(2-naphthalen-2-yloxyethyl)benzenesulfonamide
CID 26543228

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-fluoro-1-[7-[2-[[3-(furan-2-yl)-5-methylphenyl]sulfonylamino]-2-oxoethoxy]naphthalen-2-yl]pyridin-1-ium-3-yl]-5-methylphenyl]sulfonyl-2-naphthalen-2-yloxyacetamide?
The IUPAC name of N-[3-[5-fluoro-1-[7-[2-[[3-(furan-2-yl)-5-methylphenyl]sulfonylamino]-2-oxoethoxy]naphthalen-2-yl]pyridin-1-ium-3-yl]-5-methylphenyl]sulfonyl-2-naphthalen-2-yloxyacetamide (CID 156858991) is N-[3-[5-fluoro-1-[7-[2-[[3-(furan-2-yl)-5-methylphenyl]sulfonylamino]-2-oxoethoxy]naphthalen-2-yl]pyridin-1-ium-3-yl]-5-methylphenyl]sulfonyl-2-naphthalen-2-yloxyacetamide.
What is the SMILES notation for N-[3-[5-fluoro-1-[7-[2-[[3-(furan-2-yl)-5-methylphenyl]sulfonylamino]-2-oxoethoxy]naphthalen-2-yl]pyridin-1-ium-3-yl]-5-methylphenyl]sulfonyl-2-naphthalen-2-yloxyacetamide?
The canonical SMILES for N-[3-[5-fluoro-1-[7-[2-[[3-(furan-2-yl)-5-methylphenyl]sulfonylamino]-2-oxoethoxy]naphthalen-2-yl]pyridin-1-ium-3-yl]-5-methylphenyl]sulfonyl-2-naphthalen-2-yloxyacetamide is Cc1cc(-c2cc(F)c[n+](-c3ccc4ccc(OCC(=O)NS(=O)(=O)c5cc(C)cc(-c6ccco6)c5)cc4c3)c2)cc(S(=O)(=O)NC(=O)COc2ccc3ccccc3c2)c1.
What is the InChIKey of N-[3-[5-fluoro-1-[7-[2-[[3-(furan-2-yl)-5-methylphenyl]sulfonylamino]-2-oxoethoxy]naphthalen-2-yl]pyridin-1-ium-3-yl]-5-methylphenyl]sulfonyl-2-naphthalen-2-yloxyacetamide?
The InChIKey is WQPPNDHFOPMYDS-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H36FN3O9S2/c1-30-16-35(24-43(18-30)61(54,55)49-46(52)28-59-41-13-10-32-6-3-4-7-34(32)22-41)38-20-39(48)27-51(26-38)40-12-9-33-11-14-42(23-36(33)21-40)60-29-47(53)50-62(56,57)44-19-31(2)17-37(25-44)45-8-5-15-58-45/h3-27H,28-29H2,1-2H3,(H-,49,50,52,53)/p+1.
What are the key properties of N-[3-[5-fluoro-1-[7-[2-[[3-(furan-2-yl)-5-methylphenyl]sulfonylamino]-2-oxoethoxy]naphthalen-2-yl]pyridin-1-ium-3-yl]-5-methylphenyl]sulfonyl-2-naphthalen-2-yloxyacetamide?
N-[3-[5-fluoro-1-[7-[2-[[3-(furan-2-yl)-5-methylphenyl]sulfonylamino]-2-oxoethoxy]naphthalen-2-yl]pyridin-1-ium-3-yl]-5-methylphenyl]sulfonyl-2-naphthalen-2-yloxyacetamide has a molecular weight of 870.96 g/mol, XLogP of 7.72, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-fluoro-1-[7-[2-[[3-(furan-2-yl)-5-methylphenyl]sulfonylamino]-2-oxoethoxy]naphthalen-2-yl]pyridin-1-ium-3-yl]-5-methylphenyl]sulfonyl-2-naphthalen-2-yloxyacetamide is sourced from PubChem (CID 156858991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).