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

C23H27N5O5S2 — CID 43907900

IUPAC2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
SMILESCCC(C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C23H27N5O5S2/c1-5-21(28(34(4,30)31)19-10-7-16(2)17(3)15-19)22(29)26-18-8-11-20(12-9-18)35(32,33)27-23-24-13-6-14-25-23/h6-15,21H,5H2,1-4H3,(H,26,29)(H,24,25,27)
InChIKeyQDWZZJKRJPBSAV-UHFFFAOYSA-N
MW517.63 g/mol
LogP3.08
Rot. Bonds9

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

2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide (PubChem CID 43907900) has the molecular formula C23H27N5O5S2 and a molecular weight of 517.63 g/mol. Its IUPAC name is 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide.

Molecular Properties

Compound Name2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
PubChem CID43907900
Molecular FormulaC23H27N5O5S2
Molecular Weight517.63 g/mol
Exact Mass517.15
IUPAC Name2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
SMILESCCC(C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C23H27N5O5S2/c1-5-21(28(34(4,30)31)19-10-7-16(2)17(3)15-19)22(29)26-18-8-11-20(12-9-18)35(32,33)27-23-24-13-6-14-25-23/h6-15,21H,5H2,1-4H3,(H,26,29)(H,24,25,27)
InChIKeyQDWZZJKRJPBSAV-UHFFFAOYSA-N
XLogP3.08
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide
CID 94016033
(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
(2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide
CID 94012165
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 99942502
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 99644487
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfamoyl)phenyl]propanamide
CID 126415254
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide
CID 28633734
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]butanamide
CID 99950338
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 99644737
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 94862607

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide?
The IUPAC name of 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide (CID 43907900) is 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide.
What is the SMILES notation for 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide?
The canonical SMILES for 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide is CCC(C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide?
The InChIKey is QDWZZJKRJPBSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5S2/c1-5-21(28(34(4,30)31)19-10-7-16(2)17(3)15-19)22(29)26-18-8-11-20(12-9-18)35(32,33)27-23-24-13-6-14-25-23/h6-15,21H,5H2,1-4H3,(H,26,29)(H,24,25,27).
What are the key properties of 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide?
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide has a molecular weight of 517.63 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide is sourced from PubChem (CID 43907900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).