N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide

C22H25N5O5S2 — CID 43908051

IUPACN-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide
SMILESCCC(C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C22H25N5O5S2/c1-4-20(27(33(3,29)30)18-8-6-5-7-9-18)21(28)25-17-10-12-19(13-11-17)34(31,32)26-22-23-15-14-16(2)24-22/h5-15,20H,4H2,1-3H3,(H,25,28)(H,23,24,26)
InChIKeyAGOCCLCPIJWLCK-UHFFFAOYSA-N
MW503.61 g/mol
LogP2.77
Rot. Bonds9

About N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide

N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide (PubChem CID 43908051) has the molecular formula C22H25N5O5S2 and a molecular weight of 503.61 g/mol. Its IUPAC name is N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide
PubChem CID43908051
Molecular FormulaC22H25N5O5S2
Molecular Weight503.61 g/mol
Exact Mass503.13
IUPAC NameN-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide
SMILESCCC(C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C22H25N5O5S2/c1-4-20(27(33(3,29)30)18-8-6-5-7-9-18)21(28)25-17-10-12-19(13-11-17)34(31,32)26-22-23-15-14-16(2)24-22/h5-15,20H,4H2,1-3H3,(H,25,28)(H,23,24,26)
InChIKeyAGOCCLCPIJWLCK-UHFFFAOYSA-N
XLogP2.77
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 99942502
(2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide
CID 94012165
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 94864383
(2R)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-phenylbutanamide
CID 1273275
2-(4-methyl-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 46763491
(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
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
CID 43907900
(2R)-2-(2-methylphenoxy)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 92672537
N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-phenoxypropanamide
CID 3145073
2-(2-ethyl-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 30392480
(2S)-2-(2-ethylphenoxy)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 28570993

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide (CID 43908051) is N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide is CCC(C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1)N(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide?
The InChIKey is AGOCCLCPIJWLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5S2/c1-4-20(27(33(3,29)30)18-8-6-5-7-9-18)21(28)25-17-10-12-19(13-11-17)34(31,32)26-22-23-15-14-16(2)24-22/h5-15,20H,4H2,1-3H3,(H,25,28)(H,23,24,26).
What are the key properties of N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide?
N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide has a molecular weight of 503.61 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 43908051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).