(2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]butanamide

C23H28ClFN2O4S — CID 100745119

IUPAC(2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]butanamide
SMILESCC[C@@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C23H28ClFN2O4S/c1-3-21(27(32(2,29)30)18-9-10-20(25)19(24)15-18)22(28)26-16-23(11-13-31-14-12-23)17-7-5-4-6-8-17/h4-10,15,21H,3,11-14,16H2,1-2H3,(H,26,28)/t21-/m0/s1
InChIKeyWZMFYSWYWSRRHV-NRFANRHFSA-N
MW483.01 g/mol
LogP3.89
Rot. Bonds8

About (2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]butanamide

(2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]butanamide (PubChem CID 100745119) has the molecular formula C23H28ClFN2O4S and a molecular weight of 483.01 g/mol. Its IUPAC name is (2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]butanamide
PubChem CID100745119
Molecular FormulaC23H28ClFN2O4S
Molecular Weight483.01 g/mol
Exact Mass482.14
IUPAC Name(2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]butanamide
SMILESCC[C@@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C23H28ClFN2O4S/c1-3-21(27(32(2,29)30)18-9-10-20(25)19(24)15-18)22(28)26-16-23(11-13-31-14-12-23)17-7-5-4-6-8-17/h4-10,15,21H,3,11-14,16H2,1-2H3,(H,26,28)/t21-/m0/s1
InChIKeyWZMFYSWYWSRRHV-NRFANRHFSA-N
XLogP3.89
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.01
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3-morpholin-4-ylpropyl)butanamide
CID 132670674
(2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(4-phenyloxan-4-yl)methyl]butanamide
CID 100608692
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide
CID 133210658
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]butanamide
CID 132672686
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]propanamide
CID 100718161
2-(3-chlorophenoxy)-N-[(4-phenyloxan-4-yl)methyl]butanamide
CID 133186777
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3,5-dimethylphenyl)butanamide
CID 132664337
N-(3-chloro-4-fluorophenyl)-N-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)methanesulfonamide
CID 50947033
2-(3-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 53282868
(2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 125086242
N-(3-chloro-4-fluorophenyl)-N-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxobutan-2-yl]methanesulfonamide
CID 132667564
N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-2,2-diphenylacetamide
CID 60575805

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]butanamide?
The IUPAC name of (2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]butanamide (CID 100745119) is (2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]butanamide.
What is the SMILES notation for (2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]butanamide?
The canonical SMILES for (2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]butanamide is CC[C@@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]butanamide?
The InChIKey is WZMFYSWYWSRRHV-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28ClFN2O4S/c1-3-21(27(32(2,29)30)18-9-10-20(25)19(24)15-18)22(28)26-16-23(11-13-31-14-12-23)17-7-5-4-6-8-17/h4-10,15,21H,3,11-14,16H2,1-2H3,(H,26,28)/t21-/m0/s1.
What are the key properties of (2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]butanamide?
(2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]butanamide has a molecular weight of 483.01 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]butanamide is sourced from PubChem (CID 100745119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).