2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide

C22H28FN3O6S2 — CID 43916225

IUPAC2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide
SMILESCCC(C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OC)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C22H28FN3O6S2/c1-4-20(26(33(3,28)29)17-9-7-16(23)8-10-17)22(27)24-19-15-18(11-12-21(19)32-2)34(30,31)25-13-5-6-14-25/h7-12,15,20H,4-6,13-14H2,1-3H3,(H,24,27)
InChIKeyQPFXZUSKBDBVLR-UHFFFAOYSA-N
MW513.61 g/mol
LogP2.80
Rot. Bonds9

About 2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide

2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide (PubChem CID 43916225) has the molecular formula C22H28FN3O6S2 and a molecular weight of 513.61 g/mol. Its IUPAC name is 2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide.

Molecular Properties

Compound Name2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide
PubChem CID43916225
Molecular FormulaC22H28FN3O6S2
Molecular Weight513.61 g/mol
Exact Mass513.14
IUPAC Name2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide
SMILESCCC(C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OC)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C22H28FN3O6S2/c1-4-20(26(33(3,28)29)17-9-7-16(23)8-10-17)22(27)24-19-15-18(11-12-21(19)32-2)34(30,31)25-13-5-6-14-25/h7-12,15,20H,4-6,13-14H2,1-3H3,(H,24,27)
InChIKeyQPFXZUSKBDBVLR-UHFFFAOYSA-N
XLogP2.80
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.61
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 92683445
2-ethyl-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 110290796
(2S)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 100704123
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 99644479
(2S)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-(3-methylphenoxy)butanamide
CID 28632879
(E)-3-(4-fluorophenyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 30393885
(2R)-2-(3,4-dimethylphenoxy)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 28635710
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27209925
2-(4-fluoroanilino)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 9098686
4-(4-fluorophenyl)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-oxobutanamide
CID 24636041
4-fluoro-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 28565941
(2R)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 100756589

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide?
The IUPAC name of 2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide (CID 43916225) is 2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide.
What is the SMILES notation for 2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide?
The canonical SMILES for 2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide is CCC(C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OC)N(c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of 2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide?
The InChIKey is QPFXZUSKBDBVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O6S2/c1-4-20(26(33(3,28)29)17-9-7-16(23)8-10-17)22(27)24-19-15-18(11-12-21(19)32-2)34(30,31)25-13-5-6-14-25/h7-12,15,20H,4-6,13-14H2,1-3H3,(H,24,27).
What are the key properties of 2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide?
2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide has a molecular weight of 513.61 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide is sourced from PubChem (CID 43916225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).