N-(3-methylbutyl)-N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide

C20H26N2O4S2 — CID 22583997

IUPACN-(3-methylbutyl)-N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
SMILESCc1ccc(S(=O)(=O)C(CNC(=O)C(=O)NCCC(C)C)c2cccs2)cc1
InChIInChI=1S/C20H26N2O4S2/c1-14(2)10-11-21-19(23)20(24)22-13-18(17-5-4-12-27-17)28(25,26)16-8-6-15(3)7-9-16/h4-9,12,14,18H,10-11,13H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyFDZUUYZCHWXRJZ-UHFFFAOYSA-N
MW422.57 g/mol
LogP2.85
Rot. Bonds8

About N-(3-methylbutyl)-N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide

N-(3-methylbutyl)-N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide (PubChem CID 22583997) has the molecular formula C20H26N2O4S2 and a molecular weight of 422.57 g/mol. Its IUPAC name is N-(3-methylbutyl)-N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
PubChem CID22583997
Molecular FormulaC20H26N2O4S2
Molecular Weight422.57 g/mol
Exact Mass422.13
IUPAC NameN-(3-methylbutyl)-N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
SMILESCc1ccc(S(=O)(=O)C(CNC(=O)C(=O)NCCC(C)C)c2cccs2)cc1
InChIInChI=1S/C20H26N2O4S2/c1-14(2)10-11-21-19(23)20(24)22-13-18(17-5-4-12-27-17)28(25,26)16-8-6-15(3)7-9-16/h4-9,12,14,18H,10-11,13H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyFDZUUYZCHWXRJZ-UHFFFAOYSA-N
XLogP2.85
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2R)-2-(benzenesulfonyl)-2-thiophen-2-ylethyl]-N-(3-methylbutyl)oxamide
CID 7268429
N'-[(2R)-2-(4-chlorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(3-methylbutyl)oxamide
CID 27532307
N-[(4-methylphenyl)methyl]-N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 40774914
N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-4-ylmethyl)oxamide
CID 27506090
N'-cyclopentyl-N-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 7268492
N-(furan-2-ylmethyl)-N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 27506079
N-(furan-2-ylmethyl)-N'-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 27506074
N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-2-ylmethyl)oxamide
CID 22584011
N'-cyclohexyl-N-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 22584000
N-[(2-chlorophenyl)methyl]-N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 22584028
N-ethyl-N'-[(2R)-2-(4-propan-2-ylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 9167673
N-methyl-N'-[(2R)-2-(4-propan-2-ylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 9167656

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide?
The IUPAC name of N-(3-methylbutyl)-N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide (CID 22583997) is N-(3-methylbutyl)-N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide.
What is the SMILES notation for N-(3-methylbutyl)-N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide?
The canonical SMILES for N-(3-methylbutyl)-N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide is Cc1ccc(S(=O)(=O)C(CNC(=O)C(=O)NCCC(C)C)c2cccs2)cc1.
What is the InChIKey of N-(3-methylbutyl)-N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide?
The InChIKey is FDZUUYZCHWXRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S2/c1-14(2)10-11-21-19(23)20(24)22-13-18(17-5-4-12-27-17)28(25,26)16-8-6-15(3)7-9-16/h4-9,12,14,18H,10-11,13H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of N-(3-methylbutyl)-N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide?
N-(3-methylbutyl)-N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide has a molecular weight of 422.57 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide is sourced from PubChem (CID 22583997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).