(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide

C22H28ClN3O7S2 — CID 99644479

IUPAC(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCOc1ccc(N([C@@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C22H28ClN3O7S2/c1-15(26(34(4,28)29)16-7-9-20(32-2)18(23)13-16)22(27)24-19-14-17(8-10-21(19)33-3)35(30,31)25-11-5-6-12-25/h7-10,13-15H,5-6,11-12H2,1-4H3,(H,24,27)/t15-/m0/s1
InChIKeyODJKPMLFNFOESY-HNNXBMFYSA-N
MW546.07 g/mol
LogP2.93
Rot. Bonds9

About (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide

(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide (PubChem CID 99644479) has the molecular formula C22H28ClN3O7S2 and a molecular weight of 546.07 g/mol. Its IUPAC name is (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
PubChem CID99644479
Molecular FormulaC22H28ClN3O7S2
Molecular Weight546.07 g/mol
Exact Mass545.11
IUPAC Name(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCOc1ccc(N([C@@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C22H28ClN3O7S2/c1-15(26(34(4,28)29)16-7-9-20(32-2)18(23)13-16)22(27)24-19-14-17(8-10-21(19)33-3)35(30,31)25-11-5-6-12-25/h7-10,13-15H,5-6,11-12H2,1-4H3,(H,24,27)/t15-/m0/s1
InChIKeyODJKPMLFNFOESY-HNNXBMFYSA-N
XLogP2.93
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.07
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 92683445
(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 94862591
2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 43916225
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(3,5-dichlorophenyl)propanamide
CID 41468656
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]propanamide
CID 100565890
2-ethyl-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 110290796
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2234510
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(1-methylpiperidin-4-yl)propanamide
CID 95119189
(2R)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 2238738
(2R)-2-(3-chlorophenoxy)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 30394294
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2227899
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 99644737

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide (CID 99644479) is (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide is COc1ccc(N([C@@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)S(C)(=O)=O)cc1Cl.
What is the InChIKey of (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is ODJKPMLFNFOESY-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H28ClN3O7S2/c1-15(26(34(4,28)29)16-7-9-20(32-2)18(23)13-16)22(27)24-19-14-17(8-10-21(19)33-3)35(30,31)25-11-5-6-12-25/h7-10,13-15H,5-6,11-12H2,1-4H3,(H,24,27)/t15-/m0/s1.
What are the key properties of (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide?
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 546.07 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 99644479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).