4-amino-N-[4-(5-aminopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide

C19H26Cl2N6O3S — CID 89143030

IUPAC4-amino-N-[4-(5-aminopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide
SMILESCC1CCN(C(=O)C(CCn2nccc2N)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1
InChIInChI=1S/C19H26Cl2N6O3S/c1-12-3-7-26(8-4-12)19(28)16(5-9-27-17(22)2-6-24-27)25-31(29,30)13-10-14(20)18(23)15(21)11-13/h2,6,10-12,16,25H,3-5,7-9,22-23H2,1H3
InChIKeyVGSYXOWTRZEFAT-UHFFFAOYSA-N
MW489.43 g/mol
LogP2.35
Rot. Bonds7

About 4-amino-N-[4-(5-aminopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide

4-amino-N-[4-(5-aminopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide (PubChem CID 89143030) has the molecular formula C19H26Cl2N6O3S and a molecular weight of 489.43 g/mol. Its IUPAC name is 4-amino-N-[4-(5-aminopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[4-(5-aminopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide
PubChem CID89143030
Molecular FormulaC19H26Cl2N6O3S
Molecular Weight489.43 g/mol
Exact Mass488.12
IUPAC Name4-amino-N-[4-(5-aminopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide
SMILESCC1CCN(C(=O)C(CCn2nccc2N)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1
InChIInChI=1S/C19H26Cl2N6O3S/c1-12-3-7-26(8-4-12)19(28)16(5-9-27-17(22)2-6-24-27)25-31(29,30)13-10-14(20)18(23)15(21)11-13/h2,6,10-12,16,25H,3-5,7-9,22-23H2,1H3
InChIKeyVGSYXOWTRZEFAT-UHFFFAOYSA-N
XLogP2.35
TPSA136.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.43
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-(5-aminopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide?
The IUPAC name of 4-amino-N-[4-(5-aminopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide (CID 89143030) is 4-amino-N-[4-(5-aminopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide.
What is the SMILES notation for 4-amino-N-[4-(5-aminopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide?
The canonical SMILES for 4-amino-N-[4-(5-aminopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide is CC1CCN(C(=O)C(CCn2nccc2N)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1.
What is the InChIKey of 4-amino-N-[4-(5-aminopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide?
The InChIKey is VGSYXOWTRZEFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Cl2N6O3S/c1-12-3-7-26(8-4-12)19(28)16(5-9-27-17(22)2-6-24-27)25-31(29,30)13-10-14(20)18(23)15(21)11-13/h2,6,10-12,16,25H,3-5,7-9,22-23H2,1H3.
What are the key properties of 4-amino-N-[4-(5-aminopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide?
4-amino-N-[4-(5-aminopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide has a molecular weight of 489.43 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-(5-aminopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide is sourced from PubChem (CID 89143030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).