N-(3-methyl-1-benzothiophen-2-yl)-4-morpholin-4-yl-N-(5,5,5-trifluoropentyl)benzenesulfonamide

C24H27F3N2O3S2 — CID 66906947

IUPACN-(3-methyl-1-benzothiophen-2-yl)-4-morpholin-4-yl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
SMILESCc1c(N(CCCCC(F)(F)F)S(=O)(=O)c2ccc(N3CCOCC3)cc2)sc2ccccc12
InChIInChI=1S/C24H27F3N2O3S2/c1-18-21-6-2-3-7-22(21)33-23(18)29(13-5-4-12-24(25,26)27)34(30,31)20-10-8-19(9-11-20)28-14-16-32-17-15-28/h2-3,6-11H,4-5,12-17H2,1H3
InChIKeyNDUPWIPFPLPAQX-UHFFFAOYSA-N
MW512.62 g/mol
LogP5.97
Rot. Bonds8

About N-(3-methyl-1-benzothiophen-2-yl)-4-morpholin-4-yl-N-(5,5,5-trifluoropentyl)benzenesulfonamide

N-(3-methyl-1-benzothiophen-2-yl)-4-morpholin-4-yl-N-(5,5,5-trifluoropentyl)benzenesulfonamide (PubChem CID 66906947) has the molecular formula C24H27F3N2O3S2 and a molecular weight of 512.62 g/mol. Its IUPAC name is N-(3-methyl-1-benzothiophen-2-yl)-4-morpholin-4-yl-N-(5,5,5-trifluoropentyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-methyl-1-benzothiophen-2-yl)-4-morpholin-4-yl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
PubChem CID66906947
Molecular FormulaC24H27F3N2O3S2
Molecular Weight512.62 g/mol
Exact Mass512.14
IUPAC NameN-(3-methyl-1-benzothiophen-2-yl)-4-morpholin-4-yl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
SMILESCc1c(N(CCCCC(F)(F)F)S(=O)(=O)c2ccc(N3CCOCC3)cc2)sc2ccccc12
InChIInChI=1S/C24H27F3N2O3S2/c1-18-21-6-2-3-7-22(21)33-23(18)29(13-5-4-12-24(25,26)27)34(30,31)20-10-8-19(9-11-20)28-14-16-32-17-15-28/h2-3,6-11H,4-5,12-17H2,1H3
InChIKeyNDUPWIPFPLPAQX-UHFFFAOYSA-N
XLogP5.97
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.62
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1-benzothiophen-2-yl)-4-morpholin-4-yl-N-(5,5,5-trifluoropentyl)benzenesulfonamide?
The IUPAC name of N-(3-methyl-1-benzothiophen-2-yl)-4-morpholin-4-yl-N-(5,5,5-trifluoropentyl)benzenesulfonamide (CID 66906947) is N-(3-methyl-1-benzothiophen-2-yl)-4-morpholin-4-yl-N-(5,5,5-trifluoropentyl)benzenesulfonamide.
What is the SMILES notation for N-(3-methyl-1-benzothiophen-2-yl)-4-morpholin-4-yl-N-(5,5,5-trifluoropentyl)benzenesulfonamide?
The canonical SMILES for N-(3-methyl-1-benzothiophen-2-yl)-4-morpholin-4-yl-N-(5,5,5-trifluoropentyl)benzenesulfonamide is Cc1c(N(CCCCC(F)(F)F)S(=O)(=O)c2ccc(N3CCOCC3)cc2)sc2ccccc12.
What is the InChIKey of N-(3-methyl-1-benzothiophen-2-yl)-4-morpholin-4-yl-N-(5,5,5-trifluoropentyl)benzenesulfonamide?
The InChIKey is NDUPWIPFPLPAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O3S2/c1-18-21-6-2-3-7-22(21)33-23(18)29(13-5-4-12-24(25,26)27)34(30,31)20-10-8-19(9-11-20)28-14-16-32-17-15-28/h2-3,6-11H,4-5,12-17H2,1H3.
What are the key properties of N-(3-methyl-1-benzothiophen-2-yl)-4-morpholin-4-yl-N-(5,5,5-trifluoropentyl)benzenesulfonamide?
N-(3-methyl-1-benzothiophen-2-yl)-4-morpholin-4-yl-N-(5,5,5-trifluoropentyl)benzenesulfonamide has a molecular weight of 512.62 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1-benzothiophen-2-yl)-4-morpholin-4-yl-N-(5,5,5-trifluoropentyl)benzenesulfonamide is sourced from PubChem (CID 66906947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).