N-[2-(methanesulfonamido)ethyl]-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H28F3N5O4S2 — CID 24967418

IUPACN-[2-(methanesulfonamido)ethyl]-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCS(=O)(=O)NCCNC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)sc2c1CCCC2
InChIInChI=1S/C22H28F3N5O4S2/c1-36(33,34)27-11-10-26-20(32)18-14-7-3-5-9-16(14)35-21(18)28-17(31)12-30-15-8-4-2-6-13(15)19(29-30)22(23,24)25/h27H,2-12H2,1H3,(H,26,32)(H,28,31)
InChIKeyWJWUILNRDZSQMW-UHFFFAOYSA-N
MW547.63 g/mol
LogP2.64
Rot. Bonds8

About N-[2-(methanesulfonamido)ethyl]-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[2-(methanesulfonamido)ethyl]-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 24967418) has the molecular formula C22H28F3N5O4S2 and a molecular weight of 547.63 g/mol. Its IUPAC name is N-[2-(methanesulfonamido)ethyl]-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(methanesulfonamido)ethyl]-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID24967418
Molecular FormulaC22H28F3N5O4S2
Molecular Weight547.63 g/mol
Exact Mass547.15
IUPAC NameN-[2-(methanesulfonamido)ethyl]-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCS(=O)(=O)NCCNC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)sc2c1CCCC2
InChIInChI=1S/C22H28F3N5O4S2/c1-36(33,34)27-11-10-26-20(32)18-14-7-3-5-9-16(14)35-21(18)28-17(31)12-30-15-8-4-2-6-13(15)19(29-30)22(23,24)25/h27H,2-12H2,1H3,(H,26,32)(H,28,31)
InChIKeyWJWUILNRDZSQMW-UHFFFAOYSA-N
XLogP2.64
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.63
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-(methanesulfonamido)ethyl]-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(methanesulfonamido)ethyl]-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[2-(methanesulfonamido)ethyl]-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 24967418) is N-[2-(methanesulfonamido)ethyl]-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[2-(methanesulfonamido)ethyl]-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[2-(methanesulfonamido)ethyl]-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CS(=O)(=O)NCCNC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)sc2c1CCCC2.
What is the InChIKey of N-[2-(methanesulfonamido)ethyl]-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is WJWUILNRDZSQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O4S2/c1-36(33,34)27-11-10-26-20(32)18-14-7-3-5-9-16(14)35-21(18)28-17(31)12-30-15-8-4-2-6-13(15)19(29-30)22(23,24)25/h27H,2-12H2,1H3,(H,26,32)(H,28,31).
What are the key properties of N-[2-(methanesulfonamido)ethyl]-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[2-(methanesulfonamido)ethyl]-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 547.63 g/mol, XLogP of 2.64, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methanesulfonamido)ethyl]-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 24967418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).