N-[4-(5-bromopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide

C21H26BrN5O3S — CID 58509204

IUPACN-[4-(5-bromopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
SMILESCC1CCN(C(=O)C(CCn2nccc2Br)NS(=O)(=O)c2cccc3[nH]ccc23)CC1
InChIInChI=1S/C21H26BrN5O3S/c1-15-7-12-26(13-8-15)21(28)18(9-14-27-20(22)6-11-24-27)25-31(29,30)19-4-2-3-17-16(19)5-10-23-17/h2-6,10-11,15,18,23,25H,7-9,12-14H2,1H3
InChIKeyRHJYLDMXBLNUFQ-UHFFFAOYSA-N
MW508.44 g/mol
LogP3.12
Rot. Bonds7

About N-[4-(5-bromopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide

N-[4-(5-bromopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide (PubChem CID 58509204) has the molecular formula C21H26BrN5O3S and a molecular weight of 508.44 g/mol. Its IUPAC name is N-[4-(5-bromopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-(5-bromopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
PubChem CID58509204
Molecular FormulaC21H26BrN5O3S
Molecular Weight508.44 g/mol
Exact Mass507.09
IUPAC NameN-[4-(5-bromopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
SMILESCC1CCN(C(=O)C(CCn2nccc2Br)NS(=O)(=O)c2cccc3[nH]ccc23)CC1
InChIInChI=1S/C21H26BrN5O3S/c1-15-7-12-26(13-8-15)21(28)18(9-14-27-20(22)6-11-24-27)25-31(29,30)19-4-2-3-17-16(19)5-10-23-17/h2-6,10-11,15,18,23,25H,7-9,12-14H2,1H3
InChIKeyRHJYLDMXBLNUFQ-UHFFFAOYSA-N
XLogP3.12
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.44
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-bromopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide?
The IUPAC name of N-[4-(5-bromopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide (CID 58509204) is N-[4-(5-bromopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide.
What is the SMILES notation for N-[4-(5-bromopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide?
The canonical SMILES for N-[4-(5-bromopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide is CC1CCN(C(=O)C(CCn2nccc2Br)NS(=O)(=O)c2cccc3[nH]ccc23)CC1.
What is the InChIKey of N-[4-(5-bromopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide?
The InChIKey is RHJYLDMXBLNUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN5O3S/c1-15-7-12-26(13-8-15)21(28)18(9-14-27-20(22)6-11-24-27)25-31(29,30)19-4-2-3-17-16(19)5-10-23-17/h2-6,10-11,15,18,23,25H,7-9,12-14H2,1H3.
What are the key properties of N-[4-(5-bromopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide?
N-[4-(5-bromopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide has a molecular weight of 508.44 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-bromopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide is sourced from PubChem (CID 58509204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).