(2R)-2-(4-methylphenyl)sulfanyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide

C21H22N4O3S2 — CID 94012347

IUPAC(2R)-2-(4-methylphenyl)sulfanyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
SMILESCc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1
InChIInChI=1S/C21H22N4O3S2/c1-14-4-8-18(9-5-14)29-16(3)20(26)24-17-6-10-19(11-7-17)30(27,28)25-21-22-13-12-15(2)23-21/h4-13,16H,1-3H3,(H,24,26)(H,22,23,25)/t16-/m1/s1
InChIKeySSSMSLLYQDVWBH-MRXNPFEDSA-N
MW442.57 g/mol
LogP4.01
Rot. Bonds7

About (2R)-2-(4-methylphenyl)sulfanyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide

(2R)-2-(4-methylphenyl)sulfanyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide (PubChem CID 94012347) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is (2R)-2-(4-methylphenyl)sulfanyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(4-methylphenyl)sulfanyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
PubChem CID94012347
Molecular FormulaC21H22N4O3S2
Molecular Weight442.57 g/mol
Exact Mass442.11
IUPAC Name(2R)-2-(4-methylphenyl)sulfanyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
SMILESCc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1
InChIInChI=1S/C21H22N4O3S2/c1-14-4-8-18(9-5-14)29-16(3)20(26)24-17-6-10-19(11-7-17)30(27,28)25-21-22-13-12-15(2)23-21/h4-13,16H,1-3H3,(H,24,26)(H,22,23,25)/t16-/m1/s1
InChIKeySSSMSLLYQDVWBH-MRXNPFEDSA-N
XLogP4.01
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 25045380
2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 25034798
2-(4-methyl-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 46763491
2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 25045391
2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 25038005
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 25037062
(2S)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 41326927
(2S)-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 126187597
N-(4-fluorophenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide
CID 22781714
2-(3,4-dimethoxyphenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 43886626
(2S)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 126184839
2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 25049195

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-methylphenyl)sulfanyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide?
The IUPAC name of (2R)-2-(4-methylphenyl)sulfanyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide (CID 94012347) is (2R)-2-(4-methylphenyl)sulfanyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide.
What is the SMILES notation for (2R)-2-(4-methylphenyl)sulfanyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide?
The canonical SMILES for (2R)-2-(4-methylphenyl)sulfanyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide is Cc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1.
What is the InChIKey of (2R)-2-(4-methylphenyl)sulfanyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide?
The InChIKey is SSSMSLLYQDVWBH-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c1-14-4-8-18(9-5-14)29-16(3)20(26)24-17-6-10-19(11-7-17)30(27,28)25-21-22-13-12-15(2)23-21/h4-13,16H,1-3H3,(H,24,26)(H,22,23,25)/t16-/m1/s1.
What are the key properties of (2R)-2-(4-methylphenyl)sulfanyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide?
(2R)-2-(4-methylphenyl)sulfanyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide has a molecular weight of 442.57 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-methylphenyl)sulfanyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 94012347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).