2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3-morpholin-4-ylpropyl)butanamide

C18H27ClFN3O4S — CID 132670674

IUPAC2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3-morpholin-4-ylpropyl)butanamide
SMILESCCC(C(=O)NCCCN1CCOCC1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C18H27ClFN3O4S/c1-3-17(18(24)21-7-4-8-22-9-11-27-12-10-22)23(28(2,25)26)14-5-6-16(20)15(19)13-14/h5-6,13,17H,3-4,7-12H2,1-2H3,(H,21,24)
InChIKeyGOMSFWYZQVWNIU-UHFFFAOYSA-N
MW435.95 g/mol
LogP1.86
Rot. Bonds9

About 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3-morpholin-4-ylpropyl)butanamide

2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3-morpholin-4-ylpropyl)butanamide (PubChem CID 132670674) has the molecular formula C18H27ClFN3O4S and a molecular weight of 435.95 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3-morpholin-4-ylpropyl)butanamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3-morpholin-4-ylpropyl)butanamide
PubChem CID132670674
Molecular FormulaC18H27ClFN3O4S
Molecular Weight435.95 g/mol
Exact Mass435.14
IUPAC Name2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3-morpholin-4-ylpropyl)butanamide
SMILESCCC(C(=O)NCCCN1CCOCC1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C18H27ClFN3O4S/c1-3-17(18(24)21-7-4-8-22-9-11-27-12-10-22)23(28(2,25)26)14-5-6-16(20)15(19)13-14/h5-6,13,17H,3-4,7-12H2,1-2H3,(H,21,24)
InChIKeyGOMSFWYZQVWNIU-UHFFFAOYSA-N
XLogP1.86
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 51.86
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

2-(4-chloro-N-methylsulfonylanilino)-N-(3-morpholin-4-ylpropyl)propanamide
CID 6492936
(2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]butanamide
CID 100745119
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-morpholin-4-ylethyl)propanamide
CID 132659439
2-(4-chloro-N-methylsulfonylanilino)-N-(2-morpholin-4-ylethyl)propanamide
CID 50944624
N-(3-chloro-4-fluorophenyl)-N-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)methanesulfonamide
CID 50947033
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]butanamide
CID 132672686
2-(3-methyl-N-methylsulfonylanilino)-N-(3-morpholin-4-ylpropyl)propanamide
CID 132657785
2-(4-chloro-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
CID 53284132
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3,5-dimethylphenyl)butanamide
CID 132664337
2-chloro-4-[methyl(methylsulfonyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide
CID 50945225
(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-morpholin-4-ylethyl)propanamide
CID 92764440
(2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 125086242

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3-morpholin-4-ylpropyl)butanamide?
The IUPAC name of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3-morpholin-4-ylpropyl)butanamide (CID 132670674) is 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3-morpholin-4-ylpropyl)butanamide.
What is the SMILES notation for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3-morpholin-4-ylpropyl)butanamide?
The canonical SMILES for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3-morpholin-4-ylpropyl)butanamide is CCC(C(=O)NCCCN1CCOCC1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3-morpholin-4-ylpropyl)butanamide?
The InChIKey is GOMSFWYZQVWNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClFN3O4S/c1-3-17(18(24)21-7-4-8-22-9-11-27-12-10-22)23(28(2,25)26)14-5-6-16(20)15(19)13-14/h5-6,13,17H,3-4,7-12H2,1-2H3,(H,21,24).
What are the key properties of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3-morpholin-4-ylpropyl)butanamide?
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3-morpholin-4-ylpropyl)butanamide has a molecular weight of 435.95 g/mol, XLogP of 1.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3-morpholin-4-ylpropyl)butanamide is sourced from PubChem (CID 132670674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).