N-(2-cyanoethyl)-2-(2-methoxy-N-(2-methylphenyl)sulfonylanilino)butanamide

C21H25N3O4S — CID 91455361

IUPACN-(2-cyanoethyl)-2-(2-methoxy-N-(2-methylphenyl)sulfonylanilino)butanamide
SMILESCCC(C(=O)NCCC#N)N(c1ccccc1OC)S(=O)(=O)c1ccccc1C
InChIInChI=1S/C21H25N3O4S/c1-4-17(21(25)23-15-9-14-22)24(18-11-6-7-12-19(18)28-3)29(26,27)20-13-8-5-10-16(20)2/h5-8,10-13,17H,4,9,15H2,1-3H3,(H,23,25)
InChIKeyKTTVHDCHEYKKTL-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.01
Rot. Bonds9

About N-(2-cyanoethyl)-2-(2-methoxy-N-(2-methylphenyl)sulfonylanilino)butanamide

N-(2-cyanoethyl)-2-(2-methoxy-N-(2-methylphenyl)sulfonylanilino)butanamide (PubChem CID 91455361) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(2-methoxy-N-(2-methylphenyl)sulfonylanilino)butanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(2-methoxy-N-(2-methylphenyl)sulfonylanilino)butanamide
PubChem CID91455361
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC NameN-(2-cyanoethyl)-2-(2-methoxy-N-(2-methylphenyl)sulfonylanilino)butanamide
SMILESCCC(C(=O)NCCC#N)N(c1ccccc1OC)S(=O)(=O)c1ccccc1C
InChIInChI=1S/C21H25N3O4S/c1-4-17(21(25)23-15-9-14-22)24(18-11-6-7-12-19(18)28-3)29(26,27)20-13-8-5-10-16(20)2/h5-8,10-13,17H,4,9,15H2,1-3H3,(H,23,25)
InChIKeyKTTVHDCHEYKKTL-UHFFFAOYSA-N
XLogP3.01
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanoethyl)-2-(2-methoxy-N-(2-methylphenyl)sulfonylanilino)acetamide
CID 70807213
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132688068
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132670506
(2-methylphenyl) N-(2-cyanoethyl)carbamate
CID 116819846
(2R)-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100546755
N-ethyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132944121
N-ethyl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132688205
2-(4-methyl-N-(2-methylphenyl)sulfonylanilino)-N-(quinolin-2-ylmethyl)butanamide
CID 91124355
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-benzylamino]-N-propylbutanamide
CID 100537703
N-(4-cyanobutyl)-2-(2-methoxyphenyl)acetamide
CID 63284741
[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 42984668
2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132678325

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(2-methoxy-N-(2-methylphenyl)sulfonylanilino)butanamide?
The IUPAC name of N-(2-cyanoethyl)-2-(2-methoxy-N-(2-methylphenyl)sulfonylanilino)butanamide (CID 91455361) is N-(2-cyanoethyl)-2-(2-methoxy-N-(2-methylphenyl)sulfonylanilino)butanamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(2-methoxy-N-(2-methylphenyl)sulfonylanilino)butanamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(2-methoxy-N-(2-methylphenyl)sulfonylanilino)butanamide is CCC(C(=O)NCCC#N)N(c1ccccc1OC)S(=O)(=O)c1ccccc1C.
What is the InChIKey of N-(2-cyanoethyl)-2-(2-methoxy-N-(2-methylphenyl)sulfonylanilino)butanamide?
The InChIKey is KTTVHDCHEYKKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-4-17(21(25)23-15-9-14-22)24(18-11-6-7-12-19(18)28-3)29(26,27)20-13-8-5-10-16(20)2/h5-8,10-13,17H,4,9,15H2,1-3H3,(H,23,25).
What are the key properties of N-(2-cyanoethyl)-2-(2-methoxy-N-(2-methylphenyl)sulfonylanilino)butanamide?
N-(2-cyanoethyl)-2-(2-methoxy-N-(2-methylphenyl)sulfonylanilino)butanamide has a molecular weight of 415.52 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(2-methoxy-N-(2-methylphenyl)sulfonylanilino)butanamide is sourced from PubChem (CID 91455361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).