4-(dimethylamino)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide

C24H22F3N3O3S2 — CID 66907074

IUPAC4-(dimethylamino)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2cnccc2N(C)C)sc2ccccc12
InChIInChI=1S/C24H22F3N3O3S2/c1-16-19-6-4-5-7-21(19)34-23(16)30(15-17-8-10-18(11-9-17)33-24(25,26)27)35(31,32)22-14-28-13-12-20(22)29(2)3/h4-14H,15H2,1-3H3
InChIKeyWTEIAUQRMODCSK-UHFFFAOYSA-N
MW521.59 g/mol
LogP5.96
Rot. Bonds7

About 4-(dimethylamino)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide

4-(dimethylamino)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide (PubChem CID 66907074) has the molecular formula C24H22F3N3O3S2 and a molecular weight of 521.59 g/mol. Its IUPAC name is 4-(dimethylamino)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide
PubChem CID66907074
Molecular FormulaC24H22F3N3O3S2
Molecular Weight521.59 g/mol
Exact Mass521.11
IUPAC Name4-(dimethylamino)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2cnccc2N(C)C)sc2ccccc12
InChIInChI=1S/C24H22F3N3O3S2/c1-16-19-6-4-5-7-21(19)34-23(16)30(15-17-8-10-18(11-9-17)33-24(25,26)27)35(31,32)22-14-28-13-12-20(22)29(2)3/h4-14H,15H2,1-3H3
InChIKeyWTEIAUQRMODCSK-UHFFFAOYSA-N
XLogP5.96
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.59
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide?
The IUPAC name of 4-(dimethylamino)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide (CID 66907074) is 4-(dimethylamino)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide.
What is the SMILES notation for 4-(dimethylamino)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide?
The canonical SMILES for 4-(dimethylamino)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide is Cc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2cnccc2N(C)C)sc2ccccc12.
What is the InChIKey of 4-(dimethylamino)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide?
The InChIKey is WTEIAUQRMODCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3S2/c1-16-19-6-4-5-7-21(19)34-23(16)30(15-17-8-10-18(11-9-17)33-24(25,26)27)35(31,32)22-14-28-13-12-20(22)29(2)3/h4-14H,15H2,1-3H3.
What are the key properties of 4-(dimethylamino)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide?
4-(dimethylamino)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide has a molecular weight of 521.59 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide is sourced from PubChem (CID 66907074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).