N-[3-[2-(4-methoxybenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

C22H21N3O4S2 — CID 5093536

IUPACN-[3-[2-(4-methoxybenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCOc1ccc(C(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)CC2c2cccs2)cc1
InChIInChI=1S/C22H21N3O4S2/c1-29-18-10-8-15(9-11-18)22(26)25-20(21-7-4-12-30-21)14-19(23-25)16-5-3-6-17(13-16)24-31(2,27)28/h3-13,20,24H,14H2,1-2H3
InChIKeyCAXIACDXMRMGGM-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.12
Rot. Bonds6

About N-[3-[2-(4-methoxybenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

N-[3-[2-(4-methoxybenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 5093536) has the molecular formula C22H21N3O4S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[3-[2-(4-methoxybenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(4-methoxybenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID5093536
Molecular FormulaC22H21N3O4S2
Molecular Weight455.56 g/mol
Exact Mass455.10
IUPAC NameN-[3-[2-(4-methoxybenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCOc1ccc(C(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)CC2c2cccs2)cc1
InChIInChI=1S/C22H21N3O4S2/c1-29-18-10-8-15(9-11-18)22(26)25-20(21-7-4-12-30-21)14-19(23-25)16-5-3-6-17(13-16)24-31(2,27)28/h3-13,20,24H,14H2,1-2H3
InChIKeyCAXIACDXMRMGGM-UHFFFAOYSA-N
XLogP4.12
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-methoxybenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-(4-methoxybenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 5093536) is N-[3-[2-(4-methoxybenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-(4-methoxybenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-(4-methoxybenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is COc1ccc(C(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)CC2c2cccs2)cc1.
What is the InChIKey of N-[3-[2-(4-methoxybenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is CAXIACDXMRMGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S2/c1-29-18-10-8-15(9-11-18)22(26)25-20(21-7-4-12-30-21)14-19(23-25)16-5-3-6-17(13-16)24-31(2,27)28/h3-13,20,24H,14H2,1-2H3.
What are the key properties of N-[3-[2-(4-methoxybenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[3-[2-(4-methoxybenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 455.56 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-methoxybenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 5093536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).