(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide

C21H26FN3O4S — CID 100521515

IUPAC(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
SMILESCC[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C21H26FN3O4S/c1-3-20(25(30(2,27)28)19-8-4-16(22)5-9-19)21(26)23-17-6-10-18(11-7-17)24-12-14-29-15-13-24/h4-11,20H,3,12-15H2,1-2H3,(H,23,26)/t20-/m0/s1
InChIKeyGWZHIDPBHHQMCS-FQEVSTJZSA-N
MW435.52 g/mol
LogP2.85
Rot. Bonds7

About (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide

(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide (PubChem CID 100521515) has the molecular formula C21H26FN3O4S and a molecular weight of 435.52 g/mol. Its IUPAC name is (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
PubChem CID100521515
Molecular FormulaC21H26FN3O4S
Molecular Weight435.52 g/mol
Exact Mass435.16
IUPAC Name(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
SMILESCC[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C21H26FN3O4S/c1-3-20(25(30(2,27)28)19-8-4-16(22)5-9-19)21(26)23-17-6-10-18(11-7-17)24-12-14-29-15-13-24/h4-11,20H,3,12-15H2,1-2H3,(H,23,26)/t20-/m0/s1
InChIKeyGWZHIDPBHHQMCS-FQEVSTJZSA-N
XLogP2.85
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide
CID 100504865
(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100521477
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100523649
(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100523601
2-(4-chloro-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
CID 53284132
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 99130813
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)butanamide
CID 100515628
(2S)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100523891
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
CID 53284119
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133235029
(2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide
CID 100523475
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 100520764

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide?
The IUPAC name of (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide (CID 100521515) is (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide.
What is the SMILES notation for (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide?
The canonical SMILES for (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide is CC[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide?
The InChIKey is GWZHIDPBHHQMCS-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H26FN3O4S/c1-3-20(25(30(2,27)28)19-8-4-16(22)5-9-19)21(26)23-17-6-10-18(11-7-17)24-12-14-29-15-13-24/h4-11,20H,3,12-15H2,1-2H3,(H,23,26)/t20-/m0/s1.
What are the key properties of (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide?
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide has a molecular weight of 435.52 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide is sourced from PubChem (CID 100521515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).