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

C22H21N3O3S2 — CID 5066214

IUPACN-[4-[2-(2-methylbenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCc1ccccc1C(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1cccs1
InChIInChI=1S/C22H21N3O3S2/c1-15-6-3-4-7-18(15)22(26)25-20(21-8-5-13-29-21)14-19(23-25)16-9-11-17(12-10-16)24-30(2,27)28/h3-13,20,24H,14H2,1-2H3
InChIKeyLQYJZJWRFHNLMA-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.42
Rot. Bonds5

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

N-[4-[2-(2-methylbenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 5066214) has the molecular formula C22H21N3O3S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[4-[2-(2-methylbenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(2-methylbenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID5066214
Molecular FormulaC22H21N3O3S2
Molecular Weight439.56 g/mol
Exact Mass439.10
IUPAC NameN-[4-[2-(2-methylbenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCc1ccccc1C(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1cccs1
InChIInChI=1S/C22H21N3O3S2/c1-15-6-3-4-7-18(15)22(26)25-20(21-8-5-13-29-21)14-19(23-25)16-9-11-17(12-10-16)24-30(2,27)28/h3-13,20,24H,14H2,1-2H3
InChIKeyLQYJZJWRFHNLMA-UHFFFAOYSA-N
XLogP4.42
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-methylbenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-(2-methylbenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 5066214) is N-[4-[2-(2-methylbenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-(2-methylbenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-(2-methylbenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is Cc1ccccc1C(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1cccs1.
What is the InChIKey of N-[4-[2-(2-methylbenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is LQYJZJWRFHNLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S2/c1-15-6-3-4-7-18(15)22(26)25-20(21-8-5-13-29-21)14-19(23-25)16-9-11-17(12-10-16)24-30(2,27)28/h3-13,20,24H,14H2,1-2H3.
What are the key properties of N-[4-[2-(2-methylbenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[4-[2-(2-methylbenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 439.56 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-methylbenzoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 5066214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).