(2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide

C23H27N5O5S2 — CID 94012165

IUPAC(2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide
SMILESCC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C23H27N5O5S2/c1-5-21(28(34(4,30)31)19-9-7-6-8-10-19)22(29)26-18-11-13-20(14-12-18)35(32,33)27-23-24-16(2)15-17(3)25-23/h6-15,21H,5H2,1-4H3,(H,26,29)(H,24,25,27)/t21-/m0/s1
InChIKeyHXHGSEGZWPPIJV-NRFANRHFSA-N
MW517.63 g/mol
LogP3.08
Rot. Bonds9

About (2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide

(2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide (PubChem CID 94012165) has the molecular formula C23H27N5O5S2 and a molecular weight of 517.63 g/mol. Its IUPAC name is (2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound Name(2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide
PubChem CID94012165
Molecular FormulaC23H27N5O5S2
Molecular Weight517.63 g/mol
Exact Mass517.15
IUPAC Name(2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide
SMILESCC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C23H27N5O5S2/c1-5-21(28(34(4,30)31)19-9-7-6-8-10-19)22(29)26-18-11-13-20(14-12-18)35(32,33)27-23-24-16(2)15-17(3)25-23/h6-15,21H,5H2,1-4H3,(H,26,29)(H,24,25,27)/t21-/m0/s1
InChIKeyHXHGSEGZWPPIJV-NRFANRHFSA-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

N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide
CID 43908051
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 99644487
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 94864383
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 99942502
(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-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 94864743
(2R)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 94864617
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide
CID 94016033
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(3-methylphenoxy)butanamide
CID 4928483
N-[3-(methoxymethyl)phenyl]-2-(N-methylsulfonylanilino)butanamide
CID 133229425
1-N,2-N-bis[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzene-1,2-dicarboxamide
CID 4549702

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide?
The IUPAC name of (2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide (CID 94012165) is (2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide.
What is the SMILES notation for (2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide?
The canonical SMILES for (2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide is CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)N(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide?
The InChIKey is HXHGSEGZWPPIJV-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27N5O5S2/c1-5-21(28(34(4,30)31)19-9-7-6-8-10-19)22(29)26-18-11-13-20(14-12-18)35(32,33)27-23-24-16(2)15-17(3)25-23/h6-15,21H,5H2,1-4H3,(H,26,29)(H,24,25,27)/t21-/m0/s1.
What are the key properties of (2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide?
(2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)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 (2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 94012165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).