N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(methanesulfonamido)benzenesulfonamide

C23H18F4N2O4S3 — CID 66907434

IUPACN-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(methanesulfonamido)benzenesulfonamide
SMILESCS(=O)(=O)Nc1ccc(S(=O)(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)c2cc3ccccc3s2)cc1
InChIInChI=1S/C23H18F4N2O4S3/c1-35(30,31)28-17-7-9-18(10-8-17)36(32,33)29(22-13-16-4-2-3-5-21(16)34-22)14-15-6-11-20(24)19(12-15)23(25,26)27/h2-13,28H,14H2,1H3
InChIKeyUBAITDXEQHDGGP-UHFFFAOYSA-N
MW558.60 g/mol
LogP5.83
Rot. Bonds7

About N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(methanesulfonamido)benzenesulfonamide

N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(methanesulfonamido)benzenesulfonamide (PubChem CID 66907434) has the molecular formula C23H18F4N2O4S3 and a molecular weight of 558.60 g/mol. Its IUPAC name is N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(methanesulfonamido)benzenesulfonamide.

Molecular Properties

Compound NameN-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(methanesulfonamido)benzenesulfonamide
PubChem CID66907434
Molecular FormulaC23H18F4N2O4S3
Molecular Weight558.60 g/mol
Exact Mass558.04
IUPAC NameN-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(methanesulfonamido)benzenesulfonamide
SMILESCS(=O)(=O)Nc1ccc(S(=O)(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)c2cc3ccccc3s2)cc1
InChIInChI=1S/C23H18F4N2O4S3/c1-35(30,31)28-17-7-9-18(10-8-17)36(32,33)29(22-13-16-4-2-3-5-21(16)34-22)14-15-6-11-20(24)19(12-15)23(25,26)27/h2-13,28H,14H2,1H3
InChIKeyUBAITDXEQHDGGP-UHFFFAOYSA-N
XLogP5.83
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.60
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(methanesulfonamido)benzenesulfonamide?
The IUPAC name of N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(methanesulfonamido)benzenesulfonamide (CID 66907434) is N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(methanesulfonamido)benzenesulfonamide.
What is the SMILES notation for N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(methanesulfonamido)benzenesulfonamide?
The canonical SMILES for N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(methanesulfonamido)benzenesulfonamide is CS(=O)(=O)Nc1ccc(S(=O)(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)c2cc3ccccc3s2)cc1.
What is the InChIKey of N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(methanesulfonamido)benzenesulfonamide?
The InChIKey is UBAITDXEQHDGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N2O4S3/c1-35(30,31)28-17-7-9-18(10-8-17)36(32,33)29(22-13-16-4-2-3-5-21(16)34-22)14-15-6-11-20(24)19(12-15)23(25,26)27/h2-13,28H,14H2,1H3.
What are the key properties of N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(methanesulfonamido)benzenesulfonamide?
N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(methanesulfonamido)benzenesulfonamide has a molecular weight of 558.60 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(methanesulfonamido)benzenesulfonamide is sourced from PubChem (CID 66907434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).