2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-phenylpropyl)butanamide

C21H27ClN2O4S — CID 132671730

IUPAC2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-phenylpropyl)butanamide
SMILESCCC(C(=O)NCCCc1ccccc1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C21H27ClN2O4S/c1-4-18(21(25)23-14-8-11-16-9-6-5-7-10-16)24(29(3,26)27)19-15-17(22)12-13-20(19)28-2/h5-7,9-10,12-13,15,18H,4,8,11,14H2,1-3H3,(H,23,25)
InChIKeyAOUBEHBUFXDJBP-UHFFFAOYSA-N
MW438.98 g/mol
LogP3.64
Rot. Bonds10

About 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-phenylpropyl)butanamide

2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-phenylpropyl)butanamide (PubChem CID 132671730) has the molecular formula C21H27ClN2O4S and a molecular weight of 438.98 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-phenylpropyl)butanamide.

Molecular Properties

Compound Name2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-phenylpropyl)butanamide
PubChem CID132671730
Molecular FormulaC21H27ClN2O4S
Molecular Weight438.98 g/mol
Exact Mass438.14
IUPAC Name2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-phenylpropyl)butanamide
SMILESCCC(C(=O)NCCCc1ccccc1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C21H27ClN2O4S/c1-4-18(21(25)23-14-8-11-16-9-6-5-7-10-16)24(29(3,26)27)19-15-17(22)12-13-20(19)28-2/h5-7,9-10,12-13,15,18H,4,8,11,14H2,1-3H3,(H,23,25)
InChIKeyAOUBEHBUFXDJBP-UHFFFAOYSA-N
XLogP3.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.98
LogP ≤ 53.64
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-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132667624
2-(2,5-dichloro-N-methylsulfonylanilino)-N-(3-phenylpropyl)butanamide
CID 132672790
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(4-chlorophenyl)butanamide
CID 132669270
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(4-ethylphenyl)butanamide
CID 132667627
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-chloro-2-methylphenyl)butanamide
CID 132673434
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)butanamide
CID 50944939
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(4-methoxyphenyl)butanamide
CID 132668084
N-[3-(4-chlorophenyl)propyl]-2-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 132671766
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-ethylpropanamide
CID 124561251
2-[benzyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132732195
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-methoxypropyl)propanamide
CID 53281554
2-[benzyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152521

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-phenylpropyl)butanamide?
The IUPAC name of 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-phenylpropyl)butanamide (CID 132671730) is 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-phenylpropyl)butanamide.
What is the SMILES notation for 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-phenylpropyl)butanamide?
The canonical SMILES for 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-phenylpropyl)butanamide is CCC(C(=O)NCCCc1ccccc1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O.
What is the InChIKey of 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-phenylpropyl)butanamide?
The InChIKey is AOUBEHBUFXDJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O4S/c1-4-18(21(25)23-14-8-11-16-9-6-5-7-10-16)24(29(3,26)27)19-15-17(22)12-13-20(19)28-2/h5-7,9-10,12-13,15,18H,4,8,11,14H2,1-3H3,(H,23,25).
What are the key properties of 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-phenylpropyl)butanamide?
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-phenylpropyl)butanamide has a molecular weight of 438.98 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-phenylpropyl)butanamide is sourced from PubChem (CID 132671730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).