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

C22H21N3O4S2 — CID 4126664

IUPACN-[4-[2-(2-methoxybenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCOc1ccccc1C(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1cccs1
InChIInChI=1S/C22H21N3O4S2/c1-29-20-7-4-3-6-17(20)22(26)25-19(21-8-5-13-30-21)14-18(23-25)15-9-11-16(12-10-15)24-31(2,27)28/h3-13,19,24H,14H2,1-2H3
InChIKeyWHVSNAGWSKITKY-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.12
Rot. Bonds6

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

N-[4-[2-(2-methoxybenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 4126664) has the molecular formula C22H21N3O4S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[4-[2-(2-methoxybenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(2-methoxybenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID4126664
Molecular FormulaC22H21N3O4S2
Molecular Weight455.56 g/mol
Exact Mass455.10
IUPAC NameN-[4-[2-(2-methoxybenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCOc1ccccc1C(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1cccs1
InChIInChI=1S/C22H21N3O4S2/c1-29-20-7-4-3-6-17(20)22(26)25-19(21-8-5-13-30-21)14-18(23-25)15-9-11-16(12-10-15)24-31(2,27)28/h3-13,19,24H,14H2,1-2H3
InChIKeyWHVSNAGWSKITKY-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-[4-[2-(2-methoxybenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-(2-methoxybenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 4126664) is N-[4-[2-(2-methoxybenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-(2-methoxybenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-(2-methoxybenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is COc1ccccc1C(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1cccs1.
What is the InChIKey of N-[4-[2-(2-methoxybenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is WHVSNAGWSKITKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S2/c1-29-20-7-4-3-6-17(20)22(26)25-19(21-8-5-13-30-21)14-18(23-25)15-9-11-16(12-10-15)24-31(2,27)28/h3-13,19,24H,14H2,1-2H3.
What are the key properties of N-[4-[2-(2-methoxybenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[4-[2-(2-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-[4-[2-(2-methoxybenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 4126664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).