N-[4-(3-aminopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide

C21H28N6O3S — CID 70963904

IUPACN-[4-(3-aminopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
SMILESCC1CCN(C(=O)C(CCn2ccc(N)n2)NS(=O)(=O)c2cccc3[nH]ccc23)CC1
InChIInChI=1S/C21H28N6O3S/c1-15-6-11-26(12-7-15)21(28)18(8-13-27-14-9-20(22)24-27)25-31(29,30)19-4-2-3-17-16(19)5-10-23-17/h2-5,9-10,14-15,18,23,25H,6-8,11-13H2,1H3,(H2,22,24)
InChIKeyBRFFAWWGFGDVKJ-UHFFFAOYSA-N
MW444.56 g/mol
LogP1.94
Rot. Bonds7

About N-[4-(3-aminopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide

N-[4-(3-aminopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide (PubChem CID 70963904) has the molecular formula C21H28N6O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-[4-(3-aminopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-(3-aminopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
PubChem CID70963904
Molecular FormulaC21H28N6O3S
Molecular Weight444.56 g/mol
Exact Mass444.19
IUPAC NameN-[4-(3-aminopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
SMILESCC1CCN(C(=O)C(CCn2ccc(N)n2)NS(=O)(=O)c2cccc3[nH]ccc23)CC1
InChIInChI=1S/C21H28N6O3S/c1-15-6-11-26(12-7-15)21(28)18(8-13-27-14-9-20(22)24-27)25-31(29,30)19-4-2-3-17-16(19)5-10-23-17/h2-5,9-10,14-15,18,23,25H,6-8,11-13H2,1H3,(H2,22,24)
InChIKeyBRFFAWWGFGDVKJ-UHFFFAOYSA-N
XLogP1.94
TPSA126.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide?
The IUPAC name of N-[4-(3-aminopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide (CID 70963904) is N-[4-(3-aminopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide.
What is the SMILES notation for N-[4-(3-aminopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide?
The canonical SMILES for N-[4-(3-aminopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide is CC1CCN(C(=O)C(CCn2ccc(N)n2)NS(=O)(=O)c2cccc3[nH]ccc23)CC1.
What is the InChIKey of N-[4-(3-aminopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide?
The InChIKey is BRFFAWWGFGDVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3S/c1-15-6-11-26(12-7-15)21(28)18(8-13-27-14-9-20(22)24-27)25-31(29,30)19-4-2-3-17-16(19)5-10-23-17/h2-5,9-10,14-15,18,23,25H,6-8,11-13H2,1H3,(H2,22,24).
What are the key properties of N-[4-(3-aminopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide?
N-[4-(3-aminopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide has a molecular weight of 444.56 g/mol, XLogP of 1.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide is sourced from PubChem (CID 70963904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).