N'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]oxamide

C22H21FN2O5S2 — CID 40775014

IUPACN'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]oxamide
SMILESCOc1ccc(CNC(=O)C(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H21FN2O5S2/c1-30-17-8-4-15(5-9-17)13-24-21(26)22(27)25-14-20(19-3-2-12-31-19)32(28,29)18-10-6-16(23)7-11-18/h2-12,20H,13-14H2,1H3,(H,24,26)(H,25,27)/t20-/m0/s1
InChIKeyMNHMZUBCXWPQOT-FQEVSTJZSA-N
MW476.55 g/mol
LogP2.84
Rot. Bonds8

About N'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]oxamide

N'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]oxamide (PubChem CID 40775014) has the molecular formula C22H21FN2O5S2 and a molecular weight of 476.55 g/mol. Its IUPAC name is N'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]oxamide.

Molecular Properties

Compound NameN'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]oxamide
PubChem CID40775014
Molecular FormulaC22H21FN2O5S2
Molecular Weight476.55 g/mol
Exact Mass476.09
IUPAC NameN'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]oxamide
SMILESCOc1ccc(CNC(=O)C(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H21FN2O5S2/c1-30-17-8-4-15(5-9-17)13-24-21(26)22(27)25-14-20(19-3-2-12-31-19)32(28,29)18-10-6-16(23)7-11-18/h2-12,20H,13-14H2,1H3,(H,24,26)(H,25,27)/t20-/m0/s1
InChIKeyMNHMZUBCXWPQOT-FQEVSTJZSA-N
XLogP2.84
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 40775017
N'-[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-4-ylmethyl)oxamide
CID 41184419
N-[(4-methylphenyl)methyl]-N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 40774914
N-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(4-chlorophenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 40774967
ethyl 2-[[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate
CID 110315195
N'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[2-(2-methoxyphenyl)ethyl]oxamide
CID 40775012
ethyl 2-[[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate
CID 7279848
N'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-2-ylmethyl)oxamide
CID 41184417
N'-[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(2-phenylethyl)oxamide
CID 27558175
N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-4-ylmethyl)oxamide
CID 27506090
2-(4-ethoxyphenyl)-N-[(2S)-2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]acetamide
CID 26792473
N'-[(2R)-2-(benzenesulfonyl)-2-thiophen-2-ylethyl]-N-[(2-methoxyphenyl)methyl]oxamide
CID 40774886

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]oxamide?
The IUPAC name of N'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]oxamide (CID 40775014) is N'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]oxamide.
What is the SMILES notation for N'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]oxamide?
The canonical SMILES for N'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]oxamide is COc1ccc(CNC(=O)C(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]oxamide?
The InChIKey is MNHMZUBCXWPQOT-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21FN2O5S2/c1-30-17-8-4-15(5-9-17)13-24-21(26)22(27)25-14-20(19-3-2-12-31-19)32(28,29)18-10-6-16(23)7-11-18/h2-12,20H,13-14H2,1H3,(H,24,26)(H,25,27)/t20-/m0/s1.
What are the key properties of N'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]oxamide?
N'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]oxamide has a molecular weight of 476.55 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]oxamide is sourced from PubChem (CID 40775014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).