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

C21H26FN3O4S — CID 100523601

IUPAC(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
SMILESCC[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C21H26FN3O4S/c1-3-19(25(30(2,27)28)20-7-5-4-6-18(20)22)21(26)23-16-8-10-17(11-9-16)24-12-14-29-15-13-24/h4-11,19H,3,12-15H2,1-2H3,(H,23,26)/t19-/m0/s1
InChIKeyFIOIYRBVTGHCLJ-IBGZPJMESA-N
MW435.52 g/mol
LogP2.85
Rot. Bonds7

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

(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide (PubChem CID 100523601) has the molecular formula C21H26FN3O4S and a molecular weight of 435.52 g/mol. Its IUPAC name is (2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
PubChem CID100523601
Molecular FormulaC21H26FN3O4S
Molecular Weight435.52 g/mol
Exact Mass435.16
IUPAC Name(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
SMILESCC[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C21H26FN3O4S/c1-3-19(25(30(2,27)28)20-7-5-4-6-18(20)22)21(26)23-16-8-10-17(11-9-16)24-12-14-29-15-13-24/h4-11,19H,3,12-15H2,1-2H3,(H,23,26)/t19-/m0/s1
InChIKeyFIOIYRBVTGHCLJ-IBGZPJMESA-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

(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100521515
(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100521477
2-(2-fluoro-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)butanamide
CID 53288310
(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-(4-methoxyphenyl)butanamide
CID 99132754
2-(2-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 133166753
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100523649
2-(2-fluoro-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 133166882
2-(2-fluoro-N-methylsulfonylanilino)-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 133166619
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide
CID 100504865
(2S)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100523891
(2R)-N-(2-ethylphenyl)-2-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 99132698
(2R)-2-(2-fluoro-N-methylsulfonylanilino)-N-pyridin-3-ylbutanamide
CID 95195829

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide?
The IUPAC name of (2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide (CID 100523601) is (2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide.
What is the SMILES notation for (2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide?
The canonical SMILES for (2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide is CC[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccccc1F)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide?
The InChIKey is FIOIYRBVTGHCLJ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26FN3O4S/c1-3-19(25(30(2,27)28)20-7-5-4-6-18(20)22)21(26)23-16-8-10-17(11-9-16)24-12-14-29-15-13-24/h4-11,19H,3,12-15H2,1-2H3,(H,23,26)/t19-/m0/s1.
What are the key properties of (2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide?
(2S)-2-(2-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-(2-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide is sourced from PubChem (CID 100523601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).