N-(2-ethylhexyl)-4-(N-methylsulfonyl-2-phenylsulfanylanilino)butanamide

C25H36N2O3S2 — CID 133202011

IUPACN-(2-ethylhexyl)-4-(N-methylsulfonyl-2-phenylsulfanylanilino)butanamide
SMILESCCCCC(CC)CNC(=O)CCCN(c1ccccc1Sc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C25H36N2O3S2/c1-4-6-13-21(5-2)20-26-25(28)18-12-19-27(32(3,29)30)23-16-10-11-17-24(23)31-22-14-8-7-9-15-22/h7-11,14-17,21H,4-6,12-13,18-20H2,1-3H3,(H,26,28)
InChIKeyIGDVBECJRVEXCQ-UHFFFAOYSA-N
MW476.71 g/mol
LogP5.72
Rot. Bonds14

About N-(2-ethylhexyl)-4-(N-methylsulfonyl-2-phenylsulfanylanilino)butanamide

N-(2-ethylhexyl)-4-(N-methylsulfonyl-2-phenylsulfanylanilino)butanamide (PubChem CID 133202011) has the molecular formula C25H36N2O3S2 and a molecular weight of 476.71 g/mol. Its IUPAC name is N-(2-ethylhexyl)-4-(N-methylsulfonyl-2-phenylsulfanylanilino)butanamide.

Molecular Properties

Compound NameN-(2-ethylhexyl)-4-(N-methylsulfonyl-2-phenylsulfanylanilino)butanamide
PubChem CID133202011
Molecular FormulaC25H36N2O3S2
Molecular Weight476.71 g/mol
Exact Mass476.22
IUPAC NameN-(2-ethylhexyl)-4-(N-methylsulfonyl-2-phenylsulfanylanilino)butanamide
SMILESCCCCC(CC)CNC(=O)CCCN(c1ccccc1Sc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C25H36N2O3S2/c1-4-6-13-21(5-2)20-26-25(28)18-12-19-27(32(3,29)30)23-16-10-11-17-24(23)31-22-14-8-7-9-15-22/h7-11,14-17,21H,4-6,12-13,18-20H2,1-3H3,(H,26,28)
InChIKeyIGDVBECJRVEXCQ-UHFFFAOYSA-N
XLogP5.72
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.71
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-ethylhexyl)-4-(N-methylsulfonyl-2-propan-2-ylanilino)butanamide
CID 133200489
4-(4-bromo-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide
CID 133218550
N-(2-ethylhexyl)-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide
CID 133202046
4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide
CID 133202028
2-(2-bromo-N-methylsulfonylanilino)-N-(2-ethylhexyl)acetamide
CID 133185222
4-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide
CID 133200434
2-(2,3-dimethyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)acetamide
CID 133185254
2-[benzyl(methylsulfonyl)amino]-N-(2-ethylhexyl)benzamide
CID 133185431
N-(2-ethylhexyl)-3-phenylpropanamide
CID 3261802
N-[(2R)-2-ethylhexyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 94612530
2-(4-tert-butyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)acetamide
CID 133163859
5-(2-ethylhexylamino)-5-oxopentanoic acid
CID 4181990

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylhexyl)-4-(N-methylsulfonyl-2-phenylsulfanylanilino)butanamide?
The IUPAC name of N-(2-ethylhexyl)-4-(N-methylsulfonyl-2-phenylsulfanylanilino)butanamide (CID 133202011) is N-(2-ethylhexyl)-4-(N-methylsulfonyl-2-phenylsulfanylanilino)butanamide.
What is the SMILES notation for N-(2-ethylhexyl)-4-(N-methylsulfonyl-2-phenylsulfanylanilino)butanamide?
The canonical SMILES for N-(2-ethylhexyl)-4-(N-methylsulfonyl-2-phenylsulfanylanilino)butanamide is CCCCC(CC)CNC(=O)CCCN(c1ccccc1Sc1ccccc1)S(C)(=O)=O.
What is the InChIKey of N-(2-ethylhexyl)-4-(N-methylsulfonyl-2-phenylsulfanylanilino)butanamide?
The InChIKey is IGDVBECJRVEXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3S2/c1-4-6-13-21(5-2)20-26-25(28)18-12-19-27(32(3,29)30)23-16-10-11-17-24(23)31-22-14-8-7-9-15-22/h7-11,14-17,21H,4-6,12-13,18-20H2,1-3H3,(H,26,28).
What are the key properties of N-(2-ethylhexyl)-4-(N-methylsulfonyl-2-phenylsulfanylanilino)butanamide?
N-(2-ethylhexyl)-4-(N-methylsulfonyl-2-phenylsulfanylanilino)butanamide has a molecular weight of 476.71 g/mol, XLogP of 5.72, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylhexyl)-4-(N-methylsulfonyl-2-phenylsulfanylanilino)butanamide is sourced from PubChem (CID 133202011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).