N-[1-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide

C21H23F3N4O2S2 — CID 67646273

IUPACN-[1-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCSc1ccc(-c2c(NS(=O)(=O)c3ccccc3)nn(CCN(C)C)c2C(F)(F)F)cc1
InChIInChI=1S/C21H23F3N4O2S2/c1-27(2)13-14-28-19(21(22,23)24)18(15-9-11-16(31-3)12-10-15)20(25-28)26-32(29,30)17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H,25,26)
InChIKeyWODPEDTZXBCPNS-UHFFFAOYSA-N
MW484.57 g/mol
LogP4.65
Rot. Bonds8

About N-[1-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide

N-[1-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (PubChem CID 67646273) has the molecular formula C21H23F3N4O2S2 and a molecular weight of 484.57 g/mol. Its IUPAC name is N-[1-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
PubChem CID67646273
Molecular FormulaC21H23F3N4O2S2
Molecular Weight484.57 g/mol
Exact Mass484.12
IUPAC NameN-[1-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCSc1ccc(-c2c(NS(=O)(=O)c3ccccc3)nn(CCN(C)C)c2C(F)(F)F)cc1
InChIInChI=1S/C21H23F3N4O2S2/c1-27(2)13-14-28-19(21(22,23)24)18(15-9-11-16(31-3)12-10-15)20(25-28)26-32(29,30)17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H,25,26)
InChIKeyWODPEDTZXBCPNS-UHFFFAOYSA-N
XLogP4.65
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of N-[1-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (CID 67646273) is N-[1-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[1-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for N-[1-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is CSc1ccc(-c2c(NS(=O)(=O)c3ccccc3)nn(CCN(C)C)c2C(F)(F)F)cc1.
What is the InChIKey of N-[1-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The InChIKey is WODPEDTZXBCPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O2S2/c1-27(2)13-14-28-19(21(22,23)24)18(15-9-11-16(31-3)12-10-15)20(25-28)26-32(29,30)17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H,25,26).
What are the key properties of N-[1-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
N-[1-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide has a molecular weight of 484.57 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 67646273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).