2-[4-[(8-butyl-6-oxo-7,9-diazadispiro[2.1.45.13]dec-8-en-7-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzenesulfonamide

C33H41N5O4S — CID 176721426

IUPAC2-[4-[(8-butyl-6-oxo-7,9-diazadispiro[2.1.45.13]dec-8-en-7-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzenesulfonamide
SMILESCCCCC1=NC2(CC3(CC3)C2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2n[nH]c(C)c2C)c(COCC)c1
InChIInChI=1S/C33H41N5O4S/c1-5-7-12-29-34-33(20-32(21-33)15-16-32)31(39)38(29)18-24-13-14-26(25(17-24)19-42-6-2)27-10-8-9-11-28(27)43(40,41)37-30-22(3)23(4)35-36-30/h8-11,13-14,17H,5-7,12,15-16,18-21H2,1-4H3,(H2,35,36,37)
InChIKeyQIDNVSLUZXRPBA-UHFFFAOYSA-N
MW603.79 g/mol
LogP6.27
Rot. Bonds12

About 2-[4-[(8-butyl-6-oxo-7,9-diazadispiro[2.1.45.13]dec-8-en-7-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzenesulfonamide

2-[4-[(8-butyl-6-oxo-7,9-diazadispiro[2.1.45.13]dec-8-en-7-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzenesulfonamide (PubChem CID 176721426) has the molecular formula C33H41N5O4S and a molecular weight of 603.79 g/mol. Its IUPAC name is 2-[4-[(8-butyl-6-oxo-7,9-diazadispiro[2.1.45.13]dec-8-en-7-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-[4-[(8-butyl-6-oxo-7,9-diazadispiro[2.1.45.13]dec-8-en-7-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzenesulfonamide
PubChem CID176721426
Molecular FormulaC33H41N5O4S
Molecular Weight603.79 g/mol
Exact Mass603.29
IUPAC Name2-[4-[(8-butyl-6-oxo-7,9-diazadispiro[2.1.45.13]dec-8-en-7-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzenesulfonamide
SMILESCCCCC1=NC2(CC3(CC3)C2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2n[nH]c(C)c2C)c(COCC)c1
InChIInChI=1S/C33H41N5O4S/c1-5-7-12-29-34-33(20-32(21-33)15-16-32)31(39)38(29)18-24-13-14-26(25(17-24)19-42-6-2)27-10-8-9-11-28(27)43(40,41)37-30-22(3)23(4)35-36-30/h8-11,13-14,17H,5-7,12,15-16,18-21H2,1-4H3,(H2,35,36,37)
InChIKeyQIDNVSLUZXRPBA-UHFFFAOYSA-N
XLogP6.27
TPSA116.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.79
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(8-butyl-6-oxo-7,9-diazadispiro[2.1.45.13]dec-8-en-7-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(8-butyl-6-oxo-7,9-diazadispiro[2.1.45.13]dec-8-en-7-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzenesulfonamide?
The IUPAC name of 2-[4-[(8-butyl-6-oxo-7,9-diazadispiro[2.1.45.13]dec-8-en-7-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzenesulfonamide (CID 176721426) is 2-[4-[(8-butyl-6-oxo-7,9-diazadispiro[2.1.45.13]dec-8-en-7-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 2-[4-[(8-butyl-6-oxo-7,9-diazadispiro[2.1.45.13]dec-8-en-7-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzenesulfonamide?
The canonical SMILES for 2-[4-[(8-butyl-6-oxo-7,9-diazadispiro[2.1.45.13]dec-8-en-7-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzenesulfonamide is CCCCC1=NC2(CC3(CC3)C2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2n[nH]c(C)c2C)c(COCC)c1.
What is the InChIKey of 2-[4-[(8-butyl-6-oxo-7,9-diazadispiro[2.1.45.13]dec-8-en-7-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzenesulfonamide?
The InChIKey is QIDNVSLUZXRPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O4S/c1-5-7-12-29-34-33(20-32(21-33)15-16-32)31(39)38(29)18-24-13-14-26(25(17-24)19-42-6-2)27-10-8-9-11-28(27)43(40,41)37-30-22(3)23(4)35-36-30/h8-11,13-14,17H,5-7,12,15-16,18-21H2,1-4H3,(H2,35,36,37).
What are the key properties of 2-[4-[(8-butyl-6-oxo-7,9-diazadispiro[2.1.45.13]dec-8-en-7-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzenesulfonamide?
2-[4-[(8-butyl-6-oxo-7,9-diazadispiro[2.1.45.13]dec-8-en-7-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzenesulfonamide has a molecular weight of 603.79 g/mol, XLogP of 6.27, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(8-butyl-6-oxo-7,9-diazadispiro[2.1.45.13]dec-8-en-7-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 176721426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).