N-(2-ethoxyethyl)-5-[[3-(3-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-2-methylbenzenesulfonamide

C30H36N4O5S — CID 123435459

IUPACN-(2-ethoxyethyl)-5-[[3-(3-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-2-methylbenzenesulfonamide
SMILESCCOCCNS(=O)(=O)c1cc(NCc2cn(Cc3cccc(OC)c3)nc2-c2cccc(OC)c2)ccc1C
InChIInChI=1S/C30H36N4O5S/c1-5-39-15-14-32-40(35,36)29-18-26(13-12-22(29)2)31-19-25-21-34(20-23-8-6-10-27(16-23)37-3)33-30(25)24-9-7-11-28(17-24)38-4/h6-13,16-18,21,31-32H,5,14-15,19-20H2,1-4H3
InChIKeyPCQCBNBWEICAPO-UHFFFAOYSA-N
MW564.71 g/mol
LogP4.85
Rot. Bonds14

About N-(2-ethoxyethyl)-5-[[3-(3-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-2-methylbenzenesulfonamide

N-(2-ethoxyethyl)-5-[[3-(3-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-2-methylbenzenesulfonamide (PubChem CID 123435459) has the molecular formula C30H36N4O5S and a molecular weight of 564.71 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-5-[[3-(3-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-ethoxyethyl)-5-[[3-(3-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-2-methylbenzenesulfonamide
PubChem CID123435459
Molecular FormulaC30H36N4O5S
Molecular Weight564.71 g/mol
Exact Mass564.24
IUPAC NameN-(2-ethoxyethyl)-5-[[3-(3-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-2-methylbenzenesulfonamide
SMILESCCOCCNS(=O)(=O)c1cc(NCc2cn(Cc3cccc(OC)c3)nc2-c2cccc(OC)c2)ccc1C
InChIInChI=1S/C30H36N4O5S/c1-5-39-15-14-32-40(35,36)29-18-26(13-12-22(29)2)31-19-25-21-34(20-23-8-6-10-27(16-23)37-3)33-30(25)24-9-7-11-28(17-24)38-4/h6-13,16-18,21,31-32H,5,14-15,19-20H2,1-4H3
InChIKeyPCQCBNBWEICAPO-UHFFFAOYSA-N
XLogP4.85
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.71
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 31110652
3-(3-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-N-[4-methyl-3-(1,3-oxazolidin-3-ylsulfonyl)phenyl]pyrazole-4-carboxamide
CID 123973683
N-[2-(3-methoxyphenyl)ethyl]-2,5-dimethylbenzenesulfonamide
CID 113098177
N-[(3-methoxyphenyl)methyl]-2-methyl-5-methylsulfonylbenzenesulfonamide
CID 55915793
3-(2-methoxyethyl)-1-[(3-methoxyphenyl)methyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyrazole-4-carboxamide
CID 90656816
N-[2-(3-methoxyphenyl)ethyl]-3-methyl-1-phenylpyrazole-4-sulfonamide
CID 42283394
N-[3-[(3-chlorophenyl)sulfamoyl]-4-methylphenyl]-2-(3-methoxyphenyl)acetamide
CID 42990204
1-benzyl-3-(3-methoxyphenyl)-N-(3-methoxypropyl)pyrazole-4-carboxamide
CID 51188630
1-[(3-methoxyphenyl)methyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-propan-2-ylpyrazole-4-carboxamide
CID 90656810
5-methoxy-N-[2-[(5-methoxy-2-methylphenyl)sulfonylamino]ethyl]-2-methylbenzenesulfonamide
CID 58807083
1-[(3-methoxyphenyl)methyl]-N-[4-methyl-3-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 144897531
2-ethyl-N-[(3-methoxyphenyl)methyl]-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)benzenesulfonamide
CID 50751299

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyethyl)-5-[[3-(3-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-2-methylbenzenesulfonamide?
The IUPAC name of N-(2-ethoxyethyl)-5-[[3-(3-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-2-methylbenzenesulfonamide (CID 123435459) is N-(2-ethoxyethyl)-5-[[3-(3-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-ethoxyethyl)-5-[[3-(3-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-2-methylbenzenesulfonamide?
The canonical SMILES for N-(2-ethoxyethyl)-5-[[3-(3-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-2-methylbenzenesulfonamide is CCOCCNS(=O)(=O)c1cc(NCc2cn(Cc3cccc(OC)c3)nc2-c2cccc(OC)c2)ccc1C.
What is the InChIKey of N-(2-ethoxyethyl)-5-[[3-(3-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-2-methylbenzenesulfonamide?
The InChIKey is PCQCBNBWEICAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5S/c1-5-39-15-14-32-40(35,36)29-18-26(13-12-22(29)2)31-19-25-21-34(20-23-8-6-10-27(16-23)37-3)33-30(25)24-9-7-11-28(17-24)38-4/h6-13,16-18,21,31-32H,5,14-15,19-20H2,1-4H3.
What are the key properties of N-(2-ethoxyethyl)-5-[[3-(3-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-2-methylbenzenesulfonamide?
N-(2-ethoxyethyl)-5-[[3-(3-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-2-methylbenzenesulfonamide has a molecular weight of 564.71 g/mol, XLogP of 4.85, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyethyl)-5-[[3-(3-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 123435459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).