2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)butanamide

C20H25ClN2O3S2 — CID 132672237

IUPAC2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)butanamide
SMILESCCC(C(=O)NCCSc1ccccc1)N(c1cc(Cl)ccc1C)S(C)(=O)=O
InChIInChI=1S/C20H25ClN2O3S2/c1-4-18(20(24)22-12-13-27-17-8-6-5-7-9-17)23(28(3,25)26)19-14-16(21)11-10-15(19)2/h5-11,14,18H,4,12-13H2,1-3H3,(H,22,24)
InChIKeyHDDZXJUOCAZLPJ-UHFFFAOYSA-N
MW441.02 g/mol
LogP4.10
Rot. Bonds9

About 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)butanamide

2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)butanamide (PubChem CID 132672237) has the molecular formula C20H25ClN2O3S2 and a molecular weight of 441.02 g/mol. Its IUPAC name is 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)butanamide.

Molecular Properties

Compound Name2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)butanamide
PubChem CID132672237
Molecular FormulaC20H25ClN2O3S2
Molecular Weight441.02 g/mol
Exact Mass440.10
IUPAC Name2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)butanamide
SMILESCCC(C(=O)NCCSc1ccccc1)N(c1cc(Cl)ccc1C)S(C)(=O)=O
InChIInChI=1S/C20H25ClN2O3S2/c1-4-18(20(24)22-12-13-27-17-8-6-5-7-9-17)23(28(3,25)26)19-14-16(21)11-10-15(19)2/h5-11,14,18H,4,12-13H2,1-3H3,(H,22,24)
InChIKeyHDDZXJUOCAZLPJ-UHFFFAOYSA-N
XLogP4.10
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.02
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-tert-butylsulfanylethyl)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide
CID 132666477
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]butanamide
CID 132668695
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2,3-dimethylphenyl)butanamide
CID 132663380
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 2281691
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132668645
2-(2,5-dichloro-N-methylsulfonylanilino)-N-(3-phenylpropyl)butanamide
CID 132672790
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-ethoxyphenyl)methyl]butanamide
CID 132671738
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132667624
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 132674568
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide
CID 132671743
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-phenylpropyl)butanamide
CID 132671730
N-(4-chlorophenyl)-2-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132660106

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)butanamide?
The IUPAC name of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)butanamide (CID 132672237) is 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)butanamide.
What is the SMILES notation for 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)butanamide?
The canonical SMILES for 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)butanamide is CCC(C(=O)NCCSc1ccccc1)N(c1cc(Cl)ccc1C)S(C)(=O)=O.
What is the InChIKey of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)butanamide?
The InChIKey is HDDZXJUOCAZLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O3S2/c1-4-18(20(24)22-12-13-27-17-8-6-5-7-9-17)23(28(3,25)26)19-14-16(21)11-10-15(19)2/h5-11,14,18H,4,12-13H2,1-3H3,(H,22,24).
What are the key properties of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)butanamide?
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)butanamide has a molecular weight of 441.02 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)butanamide is sourced from PubChem (CID 132672237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).