N-(2-ethylhexyl)-4-(N-methylsulfonyl-2-propan-2-ylanilino)butanamide

C22H38N2O3S — CID 133200489

IUPACN-(2-ethylhexyl)-4-(N-methylsulfonyl-2-propan-2-ylanilino)butanamide
SMILESCCCCC(CC)CNC(=O)CCCN(c1ccccc1C(C)C)S(C)(=O)=O
InChIInChI=1S/C22H38N2O3S/c1-6-8-12-19(7-2)17-23-22(25)15-11-16-24(28(5,26)27)21-14-10-9-13-20(21)18(3)4/h9-10,13-14,18-19H,6-8,11-12,15-17H2,1-5H3,(H,23,25)
InChIKeySIRBQVOIKBXRPP-UHFFFAOYSA-N
MW410.62 g/mol
LogP4.69
Rot. Bonds13

About N-(2-ethylhexyl)-4-(N-methylsulfonyl-2-propan-2-ylanilino)butanamide

N-(2-ethylhexyl)-4-(N-methylsulfonyl-2-propan-2-ylanilino)butanamide (PubChem CID 133200489) has the molecular formula C22H38N2O3S and a molecular weight of 410.62 g/mol. Its IUPAC name is N-(2-ethylhexyl)-4-(N-methylsulfonyl-2-propan-2-ylanilino)butanamide.

Molecular Properties

Compound NameN-(2-ethylhexyl)-4-(N-methylsulfonyl-2-propan-2-ylanilino)butanamide
PubChem CID133200489
Molecular FormulaC22H38N2O3S
Molecular Weight410.62 g/mol
Exact Mass410.26
IUPAC NameN-(2-ethylhexyl)-4-(N-methylsulfonyl-2-propan-2-ylanilino)butanamide
SMILESCCCCC(CC)CNC(=O)CCCN(c1ccccc1C(C)C)S(C)(=O)=O
InChIInChI=1S/C22H38N2O3S/c1-6-8-12-19(7-2)17-23-22(25)15-11-16-24(28(5,26)27)21-14-10-9-13-20(21)18(3)4/h9-10,13-14,18-19H,6-8,11-12,15-17H2,1-5H3,(H,23,25)
InChIKeySIRBQVOIKBXRPP-UHFFFAOYSA-N
XLogP4.69
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.62
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-ethylhexyl)-4-(N-methylsulfonyl-2-phenylsulfanylanilino)butanamide
CID 133202011
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-tert-butyl-3-(N-methylsulfonyl-2-propan-2-ylanilino)propanamide
CID 113143001
N-(2-ethylphenyl)-3-(N-methylsulfonyl-2-propan-2-ylanilino)propanamide
CID 113143022
N-[(2R)-2-ethylhexyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 94612530
3-(1,3-dioxoisoindol-2-yl)-N-[(2S)-2-ethylhexyl]propanamide
CID 8712890

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylhexyl)-4-(N-methylsulfonyl-2-propan-2-ylanilino)butanamide?
The IUPAC name of N-(2-ethylhexyl)-4-(N-methylsulfonyl-2-propan-2-ylanilino)butanamide (CID 133200489) is N-(2-ethylhexyl)-4-(N-methylsulfonyl-2-propan-2-ylanilino)butanamide.
What is the SMILES notation for N-(2-ethylhexyl)-4-(N-methylsulfonyl-2-propan-2-ylanilino)butanamide?
The canonical SMILES for N-(2-ethylhexyl)-4-(N-methylsulfonyl-2-propan-2-ylanilino)butanamide is CCCCC(CC)CNC(=O)CCCN(c1ccccc1C(C)C)S(C)(=O)=O.
What is the InChIKey of N-(2-ethylhexyl)-4-(N-methylsulfonyl-2-propan-2-ylanilino)butanamide?
The InChIKey is SIRBQVOIKBXRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O3S/c1-6-8-12-19(7-2)17-23-22(25)15-11-16-24(28(5,26)27)21-14-10-9-13-20(21)18(3)4/h9-10,13-14,18-19H,6-8,11-12,15-17H2,1-5H3,(H,23,25).
What are the key properties of N-(2-ethylhexyl)-4-(N-methylsulfonyl-2-propan-2-ylanilino)butanamide?
N-(2-ethylhexyl)-4-(N-methylsulfonyl-2-propan-2-ylanilino)butanamide has a molecular weight of 410.62 g/mol, XLogP of 4.69, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylhexyl)-4-(N-methylsulfonyl-2-propan-2-ylanilino)butanamide is sourced from PubChem (CID 133200489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).