N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-pyrimidin-2-ylsulfanylbutanamide

C20H22N6O3S2 — CID 25043701

IUPACN-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-pyrimidin-2-ylsulfanylbutanamide
SMILESCCC(Sc1ncccn1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C20H22N6O3S2/c1-4-17(30-20-21-10-5-11-22-20)18(27)25-15-6-8-16(9-7-15)31(28,29)26-19-23-13(2)12-14(3)24-19/h5-12,17H,4H2,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyILYIGZNHQBUFFA-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.19
Rot. Bonds8

About N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-pyrimidin-2-ylsulfanylbutanamide

N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-pyrimidin-2-ylsulfanylbutanamide (PubChem CID 25043701) has the molecular formula C20H22N6O3S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-pyrimidin-2-ylsulfanylbutanamide.

Molecular Properties

Compound NameN-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-pyrimidin-2-ylsulfanylbutanamide
PubChem CID25043701
Molecular FormulaC20H22N6O3S2
Molecular Weight458.57 g/mol
Exact Mass458.12
IUPAC NameN-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-pyrimidin-2-ylsulfanylbutanamide
SMILESCCC(Sc1ncccn1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C20H22N6O3S2/c1-4-17(30-20-21-10-5-11-22-20)18(27)25-15-6-8-16(9-7-15)31(28,29)26-19-23-13(2)12-14(3)24-19/h5-12,17H,4H2,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyILYIGZNHQBUFFA-UHFFFAOYSA-N
XLogP3.19
TPSA126.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 94018758
N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-pyrimidin-2-ylsulfanylbutanamide
CID 25049208
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 25045380
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-ethoxyphenyl)butanamide
CID 23858541
2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 25034848
2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 25034798
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
CID 25036662
(2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide
CID 94012165
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(3-methylphenoxy)butanamide
CID 4928483
(2R)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-phenylbutanamide
CID 1273275
N-[4-(2-methylpropylsulfamoyl)phenyl]-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide
CID 46304710
2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
CID 25034847

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-pyrimidin-2-ylsulfanylbutanamide?
The IUPAC name of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-pyrimidin-2-ylsulfanylbutanamide (CID 25043701) is N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-pyrimidin-2-ylsulfanylbutanamide.
What is the SMILES notation for N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-pyrimidin-2-ylsulfanylbutanamide?
The canonical SMILES for N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-pyrimidin-2-ylsulfanylbutanamide is CCC(Sc1ncccn1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1.
What is the InChIKey of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-pyrimidin-2-ylsulfanylbutanamide?
The InChIKey is ILYIGZNHQBUFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S2/c1-4-17(30-20-21-10-5-11-22-20)18(27)25-15-6-8-16(9-7-15)31(28,29)26-19-23-13(2)12-14(3)24-19/h5-12,17H,4H2,1-3H3,(H,25,27)(H,23,24,26).
What are the key properties of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-pyrimidin-2-ylsulfanylbutanamide?
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-pyrimidin-2-ylsulfanylbutanamide has a molecular weight of 458.57 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-pyrimidin-2-ylsulfanylbutanamide is sourced from PubChem (CID 25043701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).