1-ethyl-5-[[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-N,N-dimethylpyrazole-3-carboxamide

C25H38N4O6S — CID 142448932

IUPAC1-ethyl-5-[[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-N,N-dimethylpyrazole-3-carboxamide
SMILESCCn1nc(C(=O)N(C)C)cc1N(CC(C)C)S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
InChIInChI=1S/C25H38N4O6S/c1-6-28-24(14-22(26-28)25(31)27(4)5)29(15-18(2)3)36(32,33)21-7-8-23(20(13-21)16-30)35-17-19-9-11-34-12-10-19/h7-8,13-14,18-19,30H,6,9-12,15-17H2,1-5H3
InChIKeyXDWLFXNOUKOQMK-UHFFFAOYSA-N
MW522.67 g/mol
LogP2.75
Rot. Bonds11

About 1-ethyl-5-[[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-N,N-dimethylpyrazole-3-carboxamide

1-ethyl-5-[[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-N,N-dimethylpyrazole-3-carboxamide (PubChem CID 142448932) has the molecular formula C25H38N4O6S and a molecular weight of 522.67 g/mol. Its IUPAC name is 1-ethyl-5-[[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-N,N-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-5-[[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-N,N-dimethylpyrazole-3-carboxamide
PubChem CID142448932
Molecular FormulaC25H38N4O6S
Molecular Weight522.67 g/mol
Exact Mass522.25
IUPAC Name1-ethyl-5-[[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-N,N-dimethylpyrazole-3-carboxamide
SMILESCCn1nc(C(=O)N(C)C)cc1N(CC(C)C)S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
InChIInChI=1S/C25H38N4O6S/c1-6-28-24(14-22(26-28)25(31)27(4)5)29(15-18(2)3)36(32,33)21-7-8-23(20(13-21)16-30)35-17-19-9-11-34-12-10-19/h7-8,13-14,18-19,30H,6,9-12,15-17H2,1-5H3
InChIKeyXDWLFXNOUKOQMK-UHFFFAOYSA-N
XLogP2.75
TPSA114.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-ethyl-5-[[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-N,N-dimethylpyrazole-3-carboxamide with MolForge

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Related Compounds

N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
CID 121429520
3-(N,S-dimethylsulfinimidoyl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
CID 137445853
N-[4-(aminomethyl)-2-methylphenyl]-N-cyclohexyl-3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
CID 135308218
[5-[(2-methyl-6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518388
[5-[(6-chloro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518379
[5-[(2,6-diethyl-3,4-dihydro-2H-1,8-naphthyridin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518145
[5-[(6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518109
[5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518572
[5-[[(2S)-2,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 155032042
6-ethyl-1-[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-4-ol
CID 138518096
3-(hydroxymethyl)-4-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82744468
chloromethane;bis(N-(2,4-dimethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide);isocyanomethane
CID 159531527

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-N,N-dimethylpyrazole-3-carboxamide?
The IUPAC name of 1-ethyl-5-[[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-N,N-dimethylpyrazole-3-carboxamide (CID 142448932) is 1-ethyl-5-[[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-N,N-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for 1-ethyl-5-[[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-N,N-dimethylpyrazole-3-carboxamide?
The canonical SMILES for 1-ethyl-5-[[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-N,N-dimethylpyrazole-3-carboxamide is CCn1nc(C(=O)N(C)C)cc1N(CC(C)C)S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1.
What is the InChIKey of 1-ethyl-5-[[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-N,N-dimethylpyrazole-3-carboxamide?
The InChIKey is XDWLFXNOUKOQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O6S/c1-6-28-24(14-22(26-28)25(31)27(4)5)29(15-18(2)3)36(32,33)21-7-8-23(20(13-21)16-30)35-17-19-9-11-34-12-10-19/h7-8,13-14,18-19,30H,6,9-12,15-17H2,1-5H3.
What are the key properties of 1-ethyl-5-[[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-N,N-dimethylpyrazole-3-carboxamide?
1-ethyl-5-[[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-N,N-dimethylpyrazole-3-carboxamide has a molecular weight of 522.67 g/mol, XLogP of 2.75, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-N,N-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 142448932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).