N-[(4-tert-butylcyclohexylidene)amino]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide

C21H33N3O5S — CID 3983362

IUPACN-[(4-tert-butylcyclohexylidene)amino]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)NN=C2CCC(C(C)(C)C)CC2)S(C)(=O)=O)c(OC)c1
InChIInChI=1S/C21H33N3O5S/c1-21(2,3)15-7-9-16(10-8-15)22-23-20(25)14-24(30(6,26)27)18-12-11-17(28-4)13-19(18)29-5/h11-13,15H,7-10,14H2,1-6H3,(H,23,25)/b22-16-
InChIKeyPUHWWXXKXAEDEA-JWGURIENSA-N
MW439.58 g/mol
LogP3.18
Rot. Bonds7

About N-[(4-tert-butylcyclohexylidene)amino]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide

N-[(4-tert-butylcyclohexylidene)amino]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide (PubChem CID 3983362) has the molecular formula C21H33N3O5S and a molecular weight of 439.58 g/mol. Its IUPAC name is N-[(4-tert-butylcyclohexylidene)amino]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(4-tert-butylcyclohexylidene)amino]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
PubChem CID3983362
Molecular FormulaC21H33N3O5S
Molecular Weight439.58 g/mol
Exact Mass439.21
IUPAC NameN-[(4-tert-butylcyclohexylidene)amino]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)NN=C2CCC(C(C)(C)C)CC2)S(C)(=O)=O)c(OC)c1
InChIInChI=1S/C21H33N3O5S/c1-21(2,3)15-7-9-16(10-8-15)22-23-20(25)14-24(30(6,26)27)18-12-11-17(28-4)13-19(18)29-5/h11-13,15H,7-10,14H2,1-6H3,(H,23,25)/b22-16-
InChIKeyPUHWWXXKXAEDEA-JWGURIENSA-N
XLogP3.18
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-tert-butylcyclohexylidene)amino]-2-(2-methoxy-N-methylsulfonylanilino)acetamide
CID 3248322
N-[(4-tert-butylcyclohexylidene)amino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 126035261
N-[(4-tert-butylcyclohexylidene)amino]-2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126118642
N-cyclopentyl-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 1095298
N-(cyclohexylideneamino)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 28588789
N-benzyl-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 998776
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[(4-tert-butylcyclohexylidene)amino]acetamide
CID 3406489
2-(2,4-dimethoxy-N-methylsulfonylanilino)-N,N-diethylacetamide
CID 3138977
N-[(2,4-dichlorophenyl)methyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 51342745
N-(4-bromophenyl)-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 998604
2-(2,4-dimethoxy-N-methylsulfonylanilino)-N-(3-methoxypropyl)acetamide
CID 2890925
2-(2,4-dimethoxy-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 133163169

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylcyclohexylidene)amino]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[(4-tert-butylcyclohexylidene)amino]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide (CID 3983362) is N-[(4-tert-butylcyclohexylidene)amino]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(4-tert-butylcyclohexylidene)amino]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[(4-tert-butylcyclohexylidene)amino]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide is COc1ccc(N(CC(=O)NN=C2CCC(C(C)(C)C)CC2)S(C)(=O)=O)c(OC)c1.
What is the InChIKey of N-[(4-tert-butylcyclohexylidene)amino]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide?
The InChIKey is PUHWWXXKXAEDEA-JWGURIENSA-N. The full InChI is InChI=1S/C21H33N3O5S/c1-21(2,3)15-7-9-16(10-8-15)22-23-20(25)14-24(30(6,26)27)18-12-11-17(28-4)13-19(18)29-5/h11-13,15H,7-10,14H2,1-6H3,(H,23,25)/b22-16-.
What are the key properties of N-[(4-tert-butylcyclohexylidene)amino]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide?
N-[(4-tert-butylcyclohexylidene)amino]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide has a molecular weight of 439.58 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylcyclohexylidene)amino]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 3983362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).