N-[4-[2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide

C21H19N3O4S — CID 3998145

IUPACN-[4-[2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
SMILESCC(=O)N1N=C(c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1c1ccco1
InChIInChI=1S/C21H19N3O4S/c1-15(25)24-20(21-8-5-13-28-21)14-19(22-24)16-9-11-17(12-10-16)23-29(26,27)18-6-3-2-4-7-18/h2-13,20,23H,14H2,1H3
InChIKeyAPAPWPYIUIQPAY-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.78
Rot. Bonds5

About N-[4-[2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide

N-[4-[2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide (PubChem CID 3998145) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is N-[4-[2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
PubChem CID3998145
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC NameN-[4-[2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
SMILESCC(=O)N1N=C(c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1c1ccco1
InChIInChI=1S/C21H19N3O4S/c1-15(25)24-20(21-8-5-13-28-21)14-19(22-24)16-9-11-17(12-10-16)23-29(26,27)18-6-3-2-4-7-18/h2-13,20,23H,14H2,1H3
InChIKeyAPAPWPYIUIQPAY-UHFFFAOYSA-N
XLogP3.78
TPSA91.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-[4-[2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide (CID 3998145) is N-[4-[2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[4-[2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide is CC(=O)N1N=C(c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1c1ccco1.
What is the InChIKey of N-[4-[2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide?
The InChIKey is APAPWPYIUIQPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-15(25)24-20(21-8-5-13-28-21)14-19(22-24)16-9-11-17(12-10-16)23-29(26,27)18-6-3-2-4-7-18/h2-13,20,23H,14H2,1H3.
What are the key properties of N-[4-[2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide?
N-[4-[2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide has a molecular weight of 409.47 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 3998145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).