N-[3-[3-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

C18H21N3O4S2 — CID 4230964

IUPACN-[3-[3-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCc1ccc(C2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(C)(=O)=O)cc1
InChIInChI=1S/C18H21N3O4S2/c1-13-7-9-14(10-8-13)18-12-17(19-21(18)27(3,24)25)15-5-4-6-16(11-15)20-26(2,22)23/h4-11,18,20H,12H2,1-3H3
InChIKeyNWWWGVHFRVGOLM-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.48
Rot. Bonds5

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

N-[3-[3-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 4230964) has the molecular formula C18H21N3O4S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-[3-[3-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID4230964
Molecular FormulaC18H21N3O4S2
Molecular Weight407.52 g/mol
Exact Mass407.10
IUPAC NameN-[3-[3-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCc1ccc(C2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(C)(=O)=O)cc1
InChIInChI=1S/C18H21N3O4S2/c1-13-7-9-14(10-8-13)18-12-17(19-21(18)27(3,24)25)15-5-4-6-16(11-15)20-26(2,22)23/h4-11,18,20H,12H2,1-3H3
InChIKeyNWWWGVHFRVGOLM-UHFFFAOYSA-N
XLogP2.48
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[3-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 4230964) is N-[3-[3-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[3-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[3-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is Cc1ccc(C2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(C)(=O)=O)cc1.
What is the InChIKey of N-[3-[3-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is NWWWGVHFRVGOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S2/c1-13-7-9-14(10-8-13)18-12-17(19-21(18)27(3,24)25)15-5-4-6-16(11-15)20-26(2,22)23/h4-11,18,20H,12H2,1-3H3.
What are the key properties of N-[3-[3-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[3-[3-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 407.52 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 4230964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).