N-(1-benzothiophen-2-yl)-2-(dipropylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide

C24H29F3N2O3S2 — CID 46830891

IUPACN-(1-benzothiophen-2-yl)-2-(dipropylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
SMILESCCCN(CCC)CCS(=O)(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc2ccccc2s1
InChIInChI=1S/C24H29F3N2O3S2/c1-3-13-28(14-4-2)15-16-34(30,31)29(23-17-20-7-5-6-8-22(20)33-23)18-19-9-11-21(12-10-19)32-24(25,26)27/h5-12,17H,3-4,13-16,18H2,1-2H3
InChIKeyAQXAFBXYFHKKHE-UHFFFAOYSA-N
MW514.64 g/mol
LogP6.26
Rot. Bonds12

About N-(1-benzothiophen-2-yl)-2-(dipropylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide

N-(1-benzothiophen-2-yl)-2-(dipropylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide (PubChem CID 46830891) has the molecular formula C24H29F3N2O3S2 and a molecular weight of 514.64 g/mol. Its IUPAC name is N-(1-benzothiophen-2-yl)-2-(dipropylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-(1-benzothiophen-2-yl)-2-(dipropylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
PubChem CID46830891
Molecular FormulaC24H29F3N2O3S2
Molecular Weight514.64 g/mol
Exact Mass514.16
IUPAC NameN-(1-benzothiophen-2-yl)-2-(dipropylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
SMILESCCCN(CCC)CCS(=O)(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc2ccccc2s1
InChIInChI=1S/C24H29F3N2O3S2/c1-3-13-28(14-4-2)15-16-34(30,31)29(23-17-20-7-5-6-8-22(20)33-23)18-19-9-11-21(12-10-19)32-24(25,26)27/h5-12,17H,3-4,13-16,18H2,1-2H3
InChIKeyAQXAFBXYFHKKHE-UHFFFAOYSA-N
XLogP6.26
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.64
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-2-yl)-2-(dipropylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide?
The IUPAC name of N-(1-benzothiophen-2-yl)-2-(dipropylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide (CID 46830891) is N-(1-benzothiophen-2-yl)-2-(dipropylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide.
What is the SMILES notation for N-(1-benzothiophen-2-yl)-2-(dipropylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide?
The canonical SMILES for N-(1-benzothiophen-2-yl)-2-(dipropylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide is CCCN(CCC)CCS(=O)(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc2ccccc2s1.
What is the InChIKey of N-(1-benzothiophen-2-yl)-2-(dipropylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide?
The InChIKey is AQXAFBXYFHKKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O3S2/c1-3-13-28(14-4-2)15-16-34(30,31)29(23-17-20-7-5-6-8-22(20)33-23)18-19-9-11-21(12-10-19)32-24(25,26)27/h5-12,17H,3-4,13-16,18H2,1-2H3.
What are the key properties of N-(1-benzothiophen-2-yl)-2-(dipropylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide?
N-(1-benzothiophen-2-yl)-2-(dipropylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide has a molecular weight of 514.64 g/mol, XLogP of 6.26, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-2-yl)-2-(dipropylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide is sourced from PubChem (CID 46830891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).