N-[2-(dimethylamino)ethyl]-1-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]piperidine-4-carboxamide

C27H33F3N4O4S2 — CID 46834924

IUPACN-[2-(dimethylamino)ethyl]-1-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]piperidine-4-carboxamide
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)N2CCC(C(=O)NCCN(C)C)CC2)sc2ccccc12
InChIInChI=1S/C27H33F3N4O4S2/c1-19-23-6-4-5-7-24(23)39-26(19)34(18-20-8-10-22(11-9-20)38-27(28,29)30)40(36,37)33-15-12-21(13-16-33)25(35)31-14-17-32(2)3/h4-11,21H,12-18H2,1-3H3,(H,31,35)
InChIKeyACPDCGIRRWFJPC-UHFFFAOYSA-N
MW598.71 g/mol
LogP4.75
Rot. Bonds10

About N-[2-(dimethylamino)ethyl]-1-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]piperidine-4-carboxamide

N-[2-(dimethylamino)ethyl]-1-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]piperidine-4-carboxamide (PubChem CID 46834924) has the molecular formula C27H33F3N4O4S2 and a molecular weight of 598.71 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-1-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-1-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]piperidine-4-carboxamide
PubChem CID46834924
Molecular FormulaC27H33F3N4O4S2
Molecular Weight598.71 g/mol
Exact Mass598.19
IUPAC NameN-[2-(dimethylamino)ethyl]-1-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]piperidine-4-carboxamide
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)N2CCC(C(=O)NCCN(C)C)CC2)sc2ccccc12
InChIInChI=1S/C27H33F3N4O4S2/c1-19-23-6-4-5-7-24(23)39-26(19)34(18-20-8-10-22(11-9-20)38-27(28,29)30)40(36,37)33-15-12-21(13-16-33)25(35)31-14-17-32(2)3/h4-11,21H,12-18H2,1-3H3,(H,31,35)
InChIKeyACPDCGIRRWFJPC-UHFFFAOYSA-N
XLogP4.75
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.71
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 66907234
2-(dipropylamino)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46831189
1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-4-sulfonamide
CID 66906502
2-(4,4-difluoropiperidin-1-yl)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46833203
2-[di(propan-2-yl)amino]-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46833202
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
N-(3-methyl-1-benzothiophen-2-yl)-2-[2-methylpropyl(propyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46834643
4-formyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 143748315
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
N-(3-methyl-1-benzothiophen-2-yl)-4-(2H-tetrazol-5-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 66907218
2-[benzyl(methyl)amino]-N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46830888

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-1-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-1-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]piperidine-4-carboxamide (CID 46834924) is N-[2-(dimethylamino)ethyl]-1-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-1-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-1-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]piperidine-4-carboxamide is Cc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)N2CCC(C(=O)NCCN(C)C)CC2)sc2ccccc12.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-1-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]piperidine-4-carboxamide?
The InChIKey is ACPDCGIRRWFJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O4S2/c1-19-23-6-4-5-7-24(23)39-26(19)34(18-20-8-10-22(11-9-20)38-27(28,29)30)40(36,37)33-15-12-21(13-16-33)25(35)31-14-17-32(2)3/h4-11,21H,12-18H2,1-3H3,(H,31,35).
What are the key properties of N-[2-(dimethylamino)ethyl]-1-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]piperidine-4-carboxamide?
N-[2-(dimethylamino)ethyl]-1-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]piperidine-4-carboxamide has a molecular weight of 598.71 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-1-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]piperidine-4-carboxamide is sourced from PubChem (CID 46834924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).