N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,3,5-trimethyl-N-(3-methyl-1-benzothiophen-2-yl)pyrazole-4-sulfonamide

C23H21F4N3O2S2 — CID 66906594

IUPACN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,3,5-trimethyl-N-(3-methyl-1-benzothiophen-2-yl)pyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)N(Cc1ccc(F)c(C(F)(F)F)c1)c1sc2ccccc2c1C
InChIInChI=1S/C23H21F4N3O2S2/c1-13-17-7-5-6-8-20(17)33-22(13)30(34(31,32)21-14(2)28-29(4)15(21)3)12-16-9-10-19(24)18(11-16)23(25,26)27/h5-11H,12H2,1-4H3
InChIKeyDQZWBKPZYZNNBX-UHFFFAOYSA-N
MW511.57 g/mol
LogP6.11
Rot. Bonds5

About N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,3,5-trimethyl-N-(3-methyl-1-benzothiophen-2-yl)pyrazole-4-sulfonamide

N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,3,5-trimethyl-N-(3-methyl-1-benzothiophen-2-yl)pyrazole-4-sulfonamide (PubChem CID 66906594) has the molecular formula C23H21F4N3O2S2 and a molecular weight of 511.57 g/mol. Its IUPAC name is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,3,5-trimethyl-N-(3-methyl-1-benzothiophen-2-yl)pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,3,5-trimethyl-N-(3-methyl-1-benzothiophen-2-yl)pyrazole-4-sulfonamide
PubChem CID66906594
Molecular FormulaC23H21F4N3O2S2
Molecular Weight511.57 g/mol
Exact Mass511.10
IUPAC NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,3,5-trimethyl-N-(3-methyl-1-benzothiophen-2-yl)pyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)N(Cc1ccc(F)c(C(F)(F)F)c1)c1sc2ccccc2c1C
InChIInChI=1S/C23H21F4N3O2S2/c1-13-17-7-5-6-8-20(17)33-22(13)30(34(31,32)21-14(2)28-29(4)15(21)3)12-16-9-10-19(24)18(11-16)23(25,26)27/h5-11H,12H2,1-4H3
InChIKeyDQZWBKPZYZNNBX-UHFFFAOYSA-N
XLogP6.11
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.57
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5-Benzo[b]thiophen-3-yl-3-trifluoromethyl-pyrazol-1-yl)-benzenesulfonamide
CID 10622186
1-[(2,4-Difluorophenyl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
CID 68655604
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-4-pyrazol-1-ylbenzenesulfonamide
CID 66907153
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-4-(thiadiazol-4-yl)benzenesulfonamide
CID 66907385
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,4-dimethyl-N-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazole-5-sulfonamide
CID 66907452
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-3-(trifluoromethyl)pyrazole-4-sulfonamide
CID 87198977
US9156811, Ddd73221
CID 117905389
2-[5-(1-Benzothiophen-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 17895777
4-[1-Ethyl-4-thiophen-2-yl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 19355316
4-[5-(1-Benzothiophen-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315481
4-[5-(1-Benzothiophen-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 53829231
1-Benzyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
CID 59631910

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,3,5-trimethyl-N-(3-methyl-1-benzothiophen-2-yl)pyrazole-4-sulfonamide?
The IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,3,5-trimethyl-N-(3-methyl-1-benzothiophen-2-yl)pyrazole-4-sulfonamide (CID 66906594) is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,3,5-trimethyl-N-(3-methyl-1-benzothiophen-2-yl)pyrazole-4-sulfonamide.
What is the SMILES notation for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,3,5-trimethyl-N-(3-methyl-1-benzothiophen-2-yl)pyrazole-4-sulfonamide?
The canonical SMILES for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,3,5-trimethyl-N-(3-methyl-1-benzothiophen-2-yl)pyrazole-4-sulfonamide is Cc1nn(C)c(C)c1S(=O)(=O)N(Cc1ccc(F)c(C(F)(F)F)c1)c1sc2ccccc2c1C.
What is the InChIKey of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,3,5-trimethyl-N-(3-methyl-1-benzothiophen-2-yl)pyrazole-4-sulfonamide?
The InChIKey is DQZWBKPZYZNNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N3O2S2/c1-13-17-7-5-6-8-20(17)33-22(13)30(34(31,32)21-14(2)28-29(4)15(21)3)12-16-9-10-19(24)18(11-16)23(25,26)27/h5-11H,12H2,1-4H3.
What are the key properties of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,3,5-trimethyl-N-(3-methyl-1-benzothiophen-2-yl)pyrazole-4-sulfonamide?
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,3,5-trimethyl-N-(3-methyl-1-benzothiophen-2-yl)pyrazole-4-sulfonamide has a molecular weight of 511.57 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,3,5-trimethyl-N-(3-methyl-1-benzothiophen-2-yl)pyrazole-4-sulfonamide is sourced from PubChem (CID 66906594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).