2-(4,4-difluoropiperidin-1-yl)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide

C24H25F5N2O3S2 — CID 46833203

IUPAC2-(4,4-difluoropiperidin-1-yl)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)CCN2CCC(F)(F)CC2)sc2ccccc12
InChIInChI=1S/C24H25F5N2O3S2/c1-17-20-4-2-3-5-21(20)35-22(17)31(16-18-6-8-19(9-7-18)34-24(27,28)29)36(32,33)15-14-30-12-10-23(25,26)11-13-30/h2-9H,10-16H2,1H3
InChIKeyNXDOUMPKWKFYMD-UHFFFAOYSA-N
MW548.60 g/mol
LogP6.18
Rot. Bonds8

About 2-(4,4-difluoropiperidin-1-yl)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide

2-(4,4-difluoropiperidin-1-yl)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide (PubChem CID 46833203) has the molecular formula C24H25F5N2O3S2 and a molecular weight of 548.60 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
PubChem CID46833203
Molecular FormulaC24H25F5N2O3S2
Molecular Weight548.60 g/mol
Exact Mass548.12
IUPAC Name2-(4,4-difluoropiperidin-1-yl)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)CCN2CCC(F)(F)CC2)sc2ccccc12
InChIInChI=1S/C24H25F5N2O3S2/c1-17-20-4-2-3-5-21(20)35-22(17)31(16-18-6-8-19(9-7-18)34-24(27,28)29)36(32,33)15-14-30-12-10-23(25,26)11-13-30/h2-9H,10-16H2,1H3
InChIKeyNXDOUMPKWKFYMD-UHFFFAOYSA-N
XLogP6.18
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.60
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
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]ethanesulfonamide
CID 66907234
2-[di(propan-2-yl)amino]-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46833202
2-(dipropylamino)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46831189
N-(3-methyl-1-benzothiophen-2-yl)-2-[2-methylpropyl(propyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46834643
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)-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-sulfonamide
CID 66907331
4-formyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 143748315
N-(1-benzothiophen-2-yl)-2-piperidin-1-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46830604
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)-4-(2H-tetrazol-5-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 66907218

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide (CID 46833203) is 2-(4,4-difluoropiperidin-1-yl)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-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)CCN2CCC(F)(F)CC2)sc2ccccc12.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide?
The InChIKey is NXDOUMPKWKFYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F5N2O3S2/c1-17-20-4-2-3-5-21(20)35-22(17)31(16-18-6-8-19(9-7-18)34-24(27,28)29)36(32,33)15-14-30-12-10-23(25,26)11-13-30/h2-9H,10-16H2,1H3.
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide?
2-(4,4-difluoropiperidin-1-yl)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide has a molecular weight of 548.60 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidin-1-yl)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide is sourced from PubChem (CID 46833203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).