2-[di(propan-2-yl)amino]-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide

C25H31F3N2O3S2 — CID 46833202

IUPAC2-[di(propan-2-yl)amino]-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)CCN(C(C)C)C(C)C)sc2ccccc12
InChIInChI=1S/C25H31F3N2O3S2/c1-17(2)29(18(3)4)14-15-35(31,32)30(24-19(5)22-8-6-7-9-23(22)34-24)16-20-10-12-21(13-11-20)33-25(26,27)28/h6-13,17-18H,14-16H2,1-5H3
InChIKeyBGFDBHCKDJBEGA-UHFFFAOYSA-N
MW528.66 g/mol
LogP6.56
Rot. Bonds10

About 2-[di(propan-2-yl)amino]-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide

2-[di(propan-2-yl)amino]-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide (PubChem CID 46833202) has the molecular formula C25H31F3N2O3S2 and a molecular weight of 528.66 g/mol. Its IUPAC name is 2-[di(propan-2-yl)amino]-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide.

Molecular Properties

Compound Name2-[di(propan-2-yl)amino]-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
PubChem CID46833202
Molecular FormulaC25H31F3N2O3S2
Molecular Weight528.66 g/mol
Exact Mass528.17
IUPAC Name2-[di(propan-2-yl)amino]-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)CCN(C(C)C)C(C)C)sc2ccccc12
InChIInChI=1S/C25H31F3N2O3S2/c1-17(2)29(18(3)4)14-15-35(31,32)30(24-19(5)22-8-6-7-9-23(22)34-24)16-20-10-12-21(13-11-20)33-25(26,27)28/h6-13,17-18H,14-16H2,1-5H3
InChIKeyBGFDBHCKDJBEGA-UHFFFAOYSA-N
XLogP6.56
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.66
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(dipropylamino)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46831189
N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 66907234
N-(3-methyl-1-benzothiophen-2-yl)-2-[2-methylpropyl(propyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46834643
2-(4,4-difluoropiperidin-1-yl)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46833203
2-(3,5-dimethylpiperidin-1-yl)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46832054
N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-sulfonamide
CID 66907331
2-[benzyl(methyl)amino]-N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46830888
N-(3-methyl-1-benzothiophen-2-yl)-2-(7-methyl-2,3,5,6-tetrahydro-1,4-diazepin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 91194380
4-formyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 143748315
1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-4-sulfonamide
CID 66906502
N-(3-methyl-1-benzothiophen-2-yl)-4-(2H-tetrazol-5-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 66907218
3-imidazol-1-yl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]propane-1-sulfonamide
CID 66907781

Frequently Asked Questions

What is the IUPAC name of 2-[di(propan-2-yl)amino]-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide?
The IUPAC name of 2-[di(propan-2-yl)amino]-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide (CID 46833202) is 2-[di(propan-2-yl)amino]-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide.
What is the SMILES notation for 2-[di(propan-2-yl)amino]-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide?
The canonical SMILES for 2-[di(propan-2-yl)amino]-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide is Cc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)CCN(C(C)C)C(C)C)sc2ccccc12.
What is the InChIKey of 2-[di(propan-2-yl)amino]-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide?
The InChIKey is BGFDBHCKDJBEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O3S2/c1-17(2)29(18(3)4)14-15-35(31,32)30(24-19(5)22-8-6-7-9-23(22)34-24)16-20-10-12-21(13-11-20)33-25(26,27)28/h6-13,17-18H,14-16H2,1-5H3.
What are the key properties of 2-[di(propan-2-yl)amino]-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide?
2-[di(propan-2-yl)amino]-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide has a molecular weight of 528.66 g/mol, XLogP of 6.56, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[di(propan-2-yl)amino]-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide is sourced from PubChem (CID 46833202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).