2-(3-chloro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide

C20H25ClN2O4S — CID 133229441

IUPAC2-(3-chloro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide
SMILESCCC(C(=O)NCCOCc1ccccc1)N(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C20H25ClN2O4S/c1-3-19(23(28(2,25)26)18-11-7-10-17(21)14-18)20(24)22-12-13-27-15-16-8-5-4-6-9-16/h4-11,14,19H,3,12-13,15H2,1-2H3,(H,22,24)
InChIKeyZAZKDLQIKVAXAR-UHFFFAOYSA-N
MW424.95 g/mol
LogP3.22
Rot. Bonds10

About 2-(3-chloro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide

2-(3-chloro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide (PubChem CID 133229441) has the molecular formula C20H25ClN2O4S and a molecular weight of 424.95 g/mol. Its IUPAC name is 2-(3-chloro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide.

Molecular Properties

Compound Name2-(3-chloro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide
PubChem CID133229441
Molecular FormulaC20H25ClN2O4S
Molecular Weight424.95 g/mol
Exact Mass424.12
IUPAC Name2-(3-chloro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide
SMILESCCC(C(=O)NCCOCc1ccccc1)N(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C20H25ClN2O4S/c1-3-19(23(28(2,25)26)18-11-7-10-17(21)14-18)20(24)22-12-13-27-15-16-8-5-4-6-9-16/h4-11,14,19H,3,12-13,15H2,1-2H3,(H,22,24)
InChIKeyZAZKDLQIKVAXAR-UHFFFAOYSA-N
XLogP3.22
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.95
LogP ≤ 53.22
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

2-(4-fluoro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide
CID 133229519
2-(3-chloro-N-methylsulfonylanilino)-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide
CID 133165258
2-(3-chloro-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)propyl]butanamide
CID 132667096
2-(3-chloro-N-methylsulfonylanilino)-N-(naphthalen-1-ylmethyl)butanamide
CID 133218972
2-(3-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 53282868
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 28574038
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(2-ethoxyphenyl)methyl]butanamide
CID 94018605
2-(4-chloro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)propanamide
CID 133185523
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1-phenylpropyl]butanamide
CID 94016258
2-(3-chloro-N-methylsulfonylanilino)-N-(1-phenylpropyl)butanamide
CID 46770366
2-(3-chlorophenoxy)-N-(2-phenylmethoxyethyl)butanamide
CID 133239971
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]butanamide
CID 93165363

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide?
The IUPAC name of 2-(3-chloro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide (CID 133229441) is 2-(3-chloro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide.
What is the SMILES notation for 2-(3-chloro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide?
The canonical SMILES for 2-(3-chloro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide is CCC(C(=O)NCCOCc1ccccc1)N(c1cccc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3-chloro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide?
The InChIKey is ZAZKDLQIKVAXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O4S/c1-3-19(23(28(2,25)26)18-11-7-10-17(21)14-18)20(24)22-12-13-27-15-16-8-5-4-6-9-16/h4-11,14,19H,3,12-13,15H2,1-2H3,(H,22,24).
What are the key properties of 2-(3-chloro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide?
2-(3-chloro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide has a molecular weight of 424.95 g/mol, XLogP of 3.22, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide is sourced from PubChem (CID 133229441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).