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

C21H25N3O3S2 — CID 4087131

IUPACN-[4-[2-(cyclohexanecarbonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C2=NN(C(=O)C3CCCCC3)C(c3cccs3)C2)cc1
InChIInChI=1S/C21H25N3O3S2/c1-29(26,27)23-17-11-9-15(10-12-17)18-14-19(20-8-5-13-28-20)24(22-18)21(25)16-6-3-2-4-7-16/h5,8-13,16,19,23H,2-4,6-7,14H2,1H3
InChIKeyVHRGUYDJLGOKGD-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.38
Rot. Bonds5

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

N-[4-[2-(cyclohexanecarbonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 4087131) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is N-[4-[2-(cyclohexanecarbonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(cyclohexanecarbonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID4087131
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC NameN-[4-[2-(cyclohexanecarbonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C2=NN(C(=O)C3CCCCC3)C(c3cccs3)C2)cc1
InChIInChI=1S/C21H25N3O3S2/c1-29(26,27)23-17-11-9-15(10-12-17)18-14-19(20-8-5-13-28-20)24(22-18)21(25)16-6-3-2-4-7-16/h5,8-13,16,19,23H,2-4,6-7,14H2,1H3
InChIKeyVHRGUYDJLGOKGD-UHFFFAOYSA-N
XLogP4.38
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(cyclohexanecarbonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-(cyclohexanecarbonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 4087131) is N-[4-[2-(cyclohexanecarbonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-(cyclohexanecarbonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-(cyclohexanecarbonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(C2=NN(C(=O)C3CCCCC3)C(c3cccs3)C2)cc1.
What is the InChIKey of N-[4-[2-(cyclohexanecarbonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is VHRGUYDJLGOKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-29(26,27)23-17-11-9-15(10-12-17)18-14-19(20-8-5-13-28-20)24(22-18)21(25)16-6-3-2-4-7-16/h5,8-13,16,19,23H,2-4,6-7,14H2,1H3.
What are the key properties of N-[4-[2-(cyclohexanecarbonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[4-[2-(cyclohexanecarbonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 431.58 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(cyclohexanecarbonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 4087131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).