(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide

C23H26N4O5S2 — CID 28633734

IUPAC(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide
SMILESCc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C23H26N4O5S2/c1-16-7-10-21(14-17(16)2)27(33(4,29)30)18(3)23(28)25-19-8-11-22(12-9-19)34(31,32)26-20-6-5-13-24-15-20/h5-15,18,26H,1-4H3,(H,25,28)/t18-/m0/s1
InChIKeyBMWAVZAXEVIYJP-SFHVURJKSA-N
MW502.62 g/mol
LogP3.29
Rot. Bonds8

About (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide

(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide (PubChem CID 28633734) has the molecular formula C23H26N4O5S2 and a molecular weight of 502.62 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide
PubChem CID28633734
Molecular FormulaC23H26N4O5S2
Molecular Weight502.62 g/mol
Exact Mass502.13
IUPAC Name(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide
SMILESCc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C23H26N4O5S2/c1-16-7-10-21(14-17(16)2)27(33(4,29)30)18(3)23(28)25-19-8-11-22(12-9-19)34(31,32)26-20-6-5-13-24-15-20/h5-15,18,26H,1-4H3,(H,25,28)/t18-/m0/s1
InChIKeyBMWAVZAXEVIYJP-SFHVURJKSA-N
XLogP3.29
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfamoyl)phenyl]propanamide
CID 126415254
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide
CID 94016033
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide
CID 99950175
(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide
CID 92679113
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 5175766
(2R)-N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 124551344
(2R)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 124552410
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-methylphenyl)propanamide
CID 126388586
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]propanamide
CID 124555621
(2S)-N-(4-chlorophenyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 1294176
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
CID 43907900
(2R)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 2238738

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide?
The IUPAC name of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide (CID 28633734) is (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide is Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(C)(=O)=O)cc1C.
What is the InChIKey of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide?
The InChIKey is BMWAVZAXEVIYJP-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26N4O5S2/c1-16-7-10-21(14-17(16)2)27(33(4,29)30)18(3)23(28)25-19-8-11-22(12-9-19)34(31,32)26-20-6-5-13-24-15-20/h5-15,18,26H,1-4H3,(H,25,28)/t18-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide?
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide has a molecular weight of 502.62 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 28633734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).