N-[(2R)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-4-methoxy-2,5-dimethylbenzenesulfonamide

C21H22FNO5S3 — CID 51449275

IUPACN-[(2R)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)NC[C@@H](c2ccc(F)cc2)S(=O)(=O)c2cccs2)cc1C
InChIInChI=1S/C21H22FNO5S3/c1-14-12-19(15(2)11-18(14)28-3)31(26,27)23-13-20(16-6-8-17(22)9-7-16)30(24,25)21-5-4-10-29-21/h4-12,20,23H,13H2,1-3H3/t20-/m0/s1
InChIKeyFBHHURSOPYUEQV-FQEVSTJZSA-N
MW483.61 g/mol
LogP4.01
Rot. Bonds8

About N-[(2R)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-4-methoxy-2,5-dimethylbenzenesulfonamide

N-[(2R)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-4-methoxy-2,5-dimethylbenzenesulfonamide (PubChem CID 51449275) has the molecular formula C21H22FNO5S3 and a molecular weight of 483.61 g/mol. Its IUPAC name is N-[(2R)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-4-methoxy-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
PubChem CID51449275
Molecular FormulaC21H22FNO5S3
Molecular Weight483.61 g/mol
Exact Mass483.06
IUPAC NameN-[(2R)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)NC[C@@H](c2ccc(F)cc2)S(=O)(=O)c2cccs2)cc1C
InChIInChI=1S/C21H22FNO5S3/c1-14-12-19(15(2)11-18(14)28-3)31(26,27)23-13-20(16-6-8-17(22)9-7-16)30(24,25)21-5-4-10-29-21/h4-12,20,23H,13H2,1-3H3/t20-/m0/s1
InChIKeyFBHHURSOPYUEQV-FQEVSTJZSA-N
XLogP4.01
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-2,5-dimethoxybenzenesulfonamide
CID 44649372
N-[(2R)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 51662831
4-fluoro-2-methyl-N-(2-phenyl-2-thiophen-2-ylsulfonylethyl)benzenesulfonamide
CID 44648994
N-[(2S)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-3,4-dimethylbenzenesulfonamide
CID 51449246
N-[2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]methanesulfonamide
CID 44649354
N-[2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]propane-1-sulfonamide
CID 44649356
4-ethyl-N-[2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]benzenesulfonamide
CID 50753608
5-fluoro-N-[(2R)-2-(furan-2-yl)-2-thiophen-2-ylsulfonylethyl]-2-methoxybenzenesulfonamide
CID 40775212
3-chloro-N-[(2S)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]benzenesulfonamide
CID 51449272
N-[(2R)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 51662837
3,4-dimethoxy-N-[(2S)-2-phenyl-2-thiophen-2-ylsulfonylethyl]benzenesulfonamide
CID 51453352
N-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 110665818

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-4-methoxy-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[(2R)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-4-methoxy-2,5-dimethylbenzenesulfonamide (CID 51449275) is N-[(2R)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-4-methoxy-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(2R)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-4-methoxy-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(2R)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-4-methoxy-2,5-dimethylbenzenesulfonamide is COc1cc(C)c(S(=O)(=O)NC[C@@H](c2ccc(F)cc2)S(=O)(=O)c2cccs2)cc1C.
What is the InChIKey of N-[(2R)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-4-methoxy-2,5-dimethylbenzenesulfonamide?
The InChIKey is FBHHURSOPYUEQV-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H22FNO5S3/c1-14-12-19(15(2)11-18(14)28-3)31(26,27)23-13-20(16-6-8-17(22)9-7-16)30(24,25)21-5-4-10-29-21/h4-12,20,23H,13H2,1-3H3/t20-/m0/s1.
What are the key properties of N-[(2R)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-4-methoxy-2,5-dimethylbenzenesulfonamide?
N-[(2R)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-4-methoxy-2,5-dimethylbenzenesulfonamide has a molecular weight of 483.61 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-4-methoxy-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 51449275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).