(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide

C24H28N4O5S2 — CID 94016033

IUPAC(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide
SMILESCC[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C24H28N4O5S2/c1-5-23(28(34(4,30)31)21-11-8-17(2)18(3)15-21)24(29)26-19-9-12-22(13-10-19)35(32,33)27-20-7-6-14-25-16-20/h6-16,23,27H,5H2,1-4H3,(H,26,29)/t23-/m1/s1
InChIKeySKHRGDXNPZSWDF-HSZRJFAPSA-N
MW516.65 g/mol
LogP3.68
Rot. Bonds9

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

(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide (PubChem CID 94016033) has the molecular formula C24H28N4O5S2 and a molecular weight of 516.65 g/mol. Its IUPAC name is (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide.

Molecular Properties

Compound Name(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide
PubChem CID94016033
Molecular FormulaC24H28N4O5S2
Molecular Weight516.65 g/mol
Exact Mass516.15
IUPAC Name(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide
SMILESCC[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C24H28N4O5S2/c1-5-23(28(34(4,30)31)21-11-8-17(2)18(3)15-21)24(29)26-19-9-12-22(13-10-19)35(32,33)27-20-7-6-14-25-16-20/h6-16,23,27H,5H2,1-4H3,(H,26,29)/t23-/m1/s1
InChIKeySKHRGDXNPZSWDF-HSZRJFAPSA-N
XLogP3.68
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide
CID 28633734
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
CID 43907900
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfamoyl)phenyl]propanamide
CID 126415254
(2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide
CID 94012165
(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide
CID 92679113
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide
CID 99950175
(2S)-2-(2,5-dimethylphenoxy)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide
CID 94016432
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 99644487
(2R)-2-(4-methyl-N-methylsulfonylanilino)-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide
CID 99949700
N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide
CID 43908051
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 94864383
(2R)-2-(2,3-dimethylphenoxy)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide
CID 99950023

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide?
The IUPAC name of (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide (CID 94016033) is (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide.
What is the SMILES notation for (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide?
The canonical SMILES for (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide is CC[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide?
The InChIKey is SKHRGDXNPZSWDF-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H28N4O5S2/c1-5-23(28(34(4,30)31)21-11-8-17(2)18(3)15-21)24(29)26-19-9-12-22(13-10-19)35(32,33)27-20-7-6-14-25-16-20/h6-16,23,27H,5H2,1-4H3,(H,26,29)/t23-/m1/s1.
What are the key properties of (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide?
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide has a molecular weight of 516.65 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide is sourced from PubChem (CID 94016033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).