2-(3-cyclopropylsulfonyl-2-methanimidoyl-4-methoxyanilino)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide;ethane

C25H37N5O5S — CID 143895872

IUPAC2-(3-cyclopropylsulfonyl-2-methanimidoyl-4-methoxyanilino)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide;ethane
SMILESCC.[H]/N=C/c1c(NC(CC2CCOCC2)C(=O)Nc2ccn(C)n2)ccc(OC)c1S(=O)(=O)C1CC1
InChIInChI=1S/C23H31N5O5S.C2H6/c1-28-10-7-21(27-28)26-23(29)19(13-15-8-11-33-12-9-15)25-18-5-6-20(32-2)22(17(18)14-24)34(30,31)16-3-4-16;1-2/h5-7,10,14-16,19,24-25H,3-4,8-9,11-13H2,1-2H3,(H,26,27,29);1-2H3/b24-14+;
InChIKeyOVAOBCUYYYJMLG-SXMBIPSUSA-N
MW519.67 g/mol
LogP3.62
Rot. Bonds10

About 2-(3-cyclopropylsulfonyl-2-methanimidoyl-4-methoxyanilino)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide;ethane

2-(3-cyclopropylsulfonyl-2-methanimidoyl-4-methoxyanilino)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide;ethane (PubChem CID 143895872) has the molecular formula C25H37N5O5S and a molecular weight of 519.67 g/mol. Its IUPAC name is 2-(3-cyclopropylsulfonyl-2-methanimidoyl-4-methoxyanilino)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide;ethane.

Molecular Properties

Compound Name2-(3-cyclopropylsulfonyl-2-methanimidoyl-4-methoxyanilino)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide;ethane
PubChem CID143895872
Molecular FormulaC25H37N5O5S
Molecular Weight519.67 g/mol
Exact Mass519.25
IUPAC Name2-(3-cyclopropylsulfonyl-2-methanimidoyl-4-methoxyanilino)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide;ethane
SMILESCC.[H]/N=C/c1c(NC(CC2CCOCC2)C(=O)Nc2ccn(C)n2)ccc(OC)c1S(=O)(=O)C1CC1
InChIInChI=1S/C23H31N5O5S.C2H6/c1-28-10-7-21(27-28)26-23(29)19(13-15-8-11-33-12-9-15)25-18-5-6-20(32-2)22(17(18)14-24)34(30,31)16-3-4-16;1-2/h5-7,10,14-16,19,24-25H,3-4,8-9,11-13H2,1-2H3,(H,26,27,29);1-2H3/b24-14+;
InChIKeyOVAOBCUYYYJMLG-SXMBIPSUSA-N
XLogP3.62
TPSA135.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.67
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(4-cyclopropylsulfonyl-3-methanimidoyl-2-pyridinyl)amino]-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide
CID 87420187
(2R)-2-(6-cyano-4-cyclopropylsulfonylindazol-1-yl)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide
CID 67490060
2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(1-methylpyrazol-3-yl)propanamide
CID 67435318
2-(4-cyclopropylsulfanylpyrazolo[3,4-b]pyridin-1-yl)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide
CID 143895903
(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)prop-2-enamide
CID 8810749
3-cyclopentyl-2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-N-(1-methylpyrazol-3-yl)propanamide
CID 66898726
(2S)-3-cyclopentyl-N-(1-methylpyrazol-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 67312887
2-(2,4-difluorophenoxy)-N-(1-methylpyrazol-3-yl)-2-(4-piperidin-4-ylsulfonylphenyl)acetamide
CID 68778282
1-(1-methylpyrazol-3-yl)-3-[(R)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea
CID 129473295
N-(1-methylpyrazol-3-yl)cyclopropanecarboxamide
CID 19405001
3,3-difluoro-N-(1-methylpyrazol-3-yl)propanamide
CID 177229835
4-fluoro-N-[(2S)-1-[[5-methoxy-6-[(1-methylpiperidin-4-yl)sulfamoyl]-3-pyridinyl]amino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide
CID 165122017

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopropylsulfonyl-2-methanimidoyl-4-methoxyanilino)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide;ethane?
The IUPAC name of 2-(3-cyclopropylsulfonyl-2-methanimidoyl-4-methoxyanilino)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide;ethane (CID 143895872) is 2-(3-cyclopropylsulfonyl-2-methanimidoyl-4-methoxyanilino)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide;ethane.
What is the SMILES notation for 2-(3-cyclopropylsulfonyl-2-methanimidoyl-4-methoxyanilino)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide;ethane?
The canonical SMILES for 2-(3-cyclopropylsulfonyl-2-methanimidoyl-4-methoxyanilino)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide;ethane is CC.[H]/N=C/c1c(NC(CC2CCOCC2)C(=O)Nc2ccn(C)n2)ccc(OC)c1S(=O)(=O)C1CC1.
What is the InChIKey of 2-(3-cyclopropylsulfonyl-2-methanimidoyl-4-methoxyanilino)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide;ethane?
The InChIKey is OVAOBCUYYYJMLG-SXMBIPSUSA-N. The full InChI is InChI=1S/C23H31N5O5S.C2H6/c1-28-10-7-21(27-28)26-23(29)19(13-15-8-11-33-12-9-15)25-18-5-6-20(32-2)22(17(18)14-24)34(30,31)16-3-4-16;1-2/h5-7,10,14-16,19,24-25H,3-4,8-9,11-13H2,1-2H3,(H,26,27,29);1-2H3/b24-14+;.
What are the key properties of 2-(3-cyclopropylsulfonyl-2-methanimidoyl-4-methoxyanilino)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide;ethane?
2-(3-cyclopropylsulfonyl-2-methanimidoyl-4-methoxyanilino)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide;ethane has a molecular weight of 519.67 g/mol, XLogP of 3.62, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropylsulfonyl-2-methanimidoyl-4-methoxyanilino)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide;ethane is sourced from PubChem (CID 143895872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).