(2S)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-2-[(4-methylphenyl)sulfonylamino]propanamide

C22H24N4O3S2 — CID 24677133

IUPAC(2S)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-2-[(4-methylphenyl)sulfonylamino]propanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(Sc3nc(C)cc(C)n3)cc2)cc1
InChIInChI=1S/C22H24N4O3S2/c1-14-5-11-20(12-6-14)31(28,29)26-17(4)21(27)25-18-7-9-19(10-8-18)30-22-23-15(2)13-16(3)24-22/h5-13,17,26H,1-4H3,(H,25,27)/t17-/m0/s1
InChIKeyYSMBJEPJEVVEFC-KRWDZBQOSA-N
MW456.59 g/mol
LogP3.86
Rot. Bonds7

About (2S)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-2-[(4-methylphenyl)sulfonylamino]propanamide

(2S)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-2-[(4-methylphenyl)sulfonylamino]propanamide (PubChem CID 24677133) has the molecular formula C22H24N4O3S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is (2S)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-2-[(4-methylphenyl)sulfonylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-2-[(4-methylphenyl)sulfonylamino]propanamide
PubChem CID24677133
Molecular FormulaC22H24N4O3S2
Molecular Weight456.59 g/mol
Exact Mass456.13
IUPAC Name(2S)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-2-[(4-methylphenyl)sulfonylamino]propanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(Sc3nc(C)cc(C)n3)cc2)cc1
InChIInChI=1S/C22H24N4O3S2/c1-14-5-11-20(12-6-14)31(28,29)26-17(4)21(27)25-18-7-9-19(10-8-18)30-22-23-15(2)13-16(3)24-22/h5-13,17,26H,1-4H3,(H,25,27)/t17-/m0/s1
InChIKeyYSMBJEPJEVVEFC-KRWDZBQOSA-N
XLogP3.86
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-acetamidophenyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 5125131
(2S)-N-(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 40534613
(2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide;hydrochloride
CID 119276811
2-[(4-methylphenyl)sulfonylamino]-N-phenylpropanamide
CID 5205930
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 25045380
2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfonylbutanamide
CID 119956272
2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-(4-methylphenyl)propanamide
CID 5253893
N-(4-butylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 2954412
(2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 6933874
(2S)-N-tert-butyl-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 40563910
(2S)-2-[(4-bromophenyl)sulfonylamino]-N-(3,5-dimethylphenyl)propanamide
CID 41373401
(2R)-2-[(4-fluorophenyl)sulfonylamino]-N-(4-sulfamoylphenyl)propanamide
CID 124549106

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-2-[(4-methylphenyl)sulfonylamino]propanamide?
The IUPAC name of (2S)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-2-[(4-methylphenyl)sulfonylamino]propanamide (CID 24677133) is (2S)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-2-[(4-methylphenyl)sulfonylamino]propanamide.
What is the SMILES notation for (2S)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-2-[(4-methylphenyl)sulfonylamino]propanamide?
The canonical SMILES for (2S)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-2-[(4-methylphenyl)sulfonylamino]propanamide is Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(Sc3nc(C)cc(C)n3)cc2)cc1.
What is the InChIKey of (2S)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-2-[(4-methylphenyl)sulfonylamino]propanamide?
The InChIKey is YSMBJEPJEVVEFC-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24N4O3S2/c1-14-5-11-20(12-6-14)31(28,29)26-17(4)21(27)25-18-7-9-19(10-8-18)30-22-23-15(2)13-16(3)24-22/h5-13,17,26H,1-4H3,(H,25,27)/t17-/m0/s1.
What are the key properties of (2S)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-2-[(4-methylphenyl)sulfonylamino]propanamide?
(2S)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-2-[(4-methylphenyl)sulfonylamino]propanamide has a molecular weight of 456.59 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-2-[(4-methylphenyl)sulfonylamino]propanamide is sourced from PubChem (CID 24677133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).