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

C21H26FN3O6S2 — CID 92683445

IUPAC(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@H](C)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C21H26FN3O6S2/c1-15(25(32(3,27)28)17-8-6-16(22)7-9-17)21(26)23-19-14-18(10-11-20(19)31-2)33(29,30)24-12-4-5-13-24/h6-11,14-15H,4-5,12-13H2,1-3H3,(H,23,26)/t15-/m0/s1
InChIKeyIFDZYPGJGHGUFS-HNNXBMFYSA-N
MW499.59 g/mol
LogP2.41
Rot. Bonds8

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

(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide (PubChem CID 92683445) has the molecular formula C21H26FN3O6S2 and a molecular weight of 499.59 g/mol. Its IUPAC name is (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
PubChem CID92683445
Molecular FormulaC21H26FN3O6S2
Molecular Weight499.59 g/mol
Exact Mass499.12
IUPAC Name(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@H](C)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C21H26FN3O6S2/c1-15(25(32(3,27)28)17-8-6-16(22)7-9-17)21(26)23-19-14-18(10-11-20(19)31-2)33(29,30)24-12-4-5-13-24/h6-11,14-15H,4-5,12-13H2,1-3H3,(H,23,26)/t15-/m0/s1
InChIKeyIFDZYPGJGHGUFS-HNNXBMFYSA-N
XLogP2.41
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 99644479
2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 43916225
(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 94862591
2-ethyl-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 110290796
(2S)-N-(2,5-dimethoxyphenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 998674
4-fluoro-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 28565941
(E)-3-(4-fluorophenyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 30393885
2-(4-fluoroanilino)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 9098686
(2S)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 100704123
4-(4-fluorophenyl)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-oxobutanamide
CID 24636041
3-(4-fluorophenyl)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-1-methylpyrazole-5-carboxamide
CID 167968577
2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 43904512

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide (CID 92683445) is (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide is COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@H](C)N(c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is IFDZYPGJGHGUFS-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26FN3O6S2/c1-15(25(32(3,27)28)17-8-6-16(22)7-9-17)21(26)23-19-14-18(10-11-20(19)31-2)33(29,30)24-12-4-5-13-24/h6-11,14-15H,4-5,12-13H2,1-3H3,(H,23,26)/t15-/m0/s1.
What are the key properties of (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide?
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 499.59 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 92683445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).