2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide

C21H21ClN4O3S2 — CID 25034798

IUPAC2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C(C)Sc3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C21H21ClN4O3S2/c1-13-12-14(2)24-21(23-13)26-31(28,29)19-10-6-17(7-11-19)25-20(27)15(3)30-18-8-4-16(22)5-9-18/h4-12,15H,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyBAOAUUWRNWQASG-UHFFFAOYSA-N
MW477.01 g/mol
LogP4.67
Rot. Bonds7

About 2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide

2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide (PubChem CID 25034798) has the molecular formula C21H21ClN4O3S2 and a molecular weight of 477.01 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
PubChem CID25034798
Molecular FormulaC21H21ClN4O3S2
Molecular Weight477.01 g/mol
Exact Mass476.07
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C(C)Sc3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C21H21ClN4O3S2/c1-13-12-14(2)24-21(23-13)26-31(28,29)19-10-6-17(7-11-19)25-20(27)15(3)30-18-8-4-16(22)5-9-18/h4-12,15H,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyBAOAUUWRNWQASG-UHFFFAOYSA-N
XLogP4.67
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 54.67
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
(2R)-2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 94018758
2-(3,4-dimethoxyphenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 43886626
(2R)-2-(4-methylphenyl)sulfanyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 94012347
N-[4-(acetylsulfamoyl)phenyl]-2-(4-chlorophenyl)sulfanylpropanamide
CID 25034802
2-(4-chlorophenyl)sulfanyl-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide
CID 43908489
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 94864743
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 25034797
(2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 40964488
(2R)-N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide
CID 92681887
(2R)-N-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
CID 975208
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 99644487

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide (CID 25034798) is 2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C(C)Sc3ccc(Cl)cc3)cc2)n1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide?
The InChIKey is BAOAUUWRNWQASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S2/c1-13-12-14(2)24-21(23-13)26-31(28,29)19-10-6-17(7-11-19)25-20(27)15(3)30-18-8-4-16(22)5-9-18/h4-12,15H,1-3H3,(H,25,27)(H,23,24,26).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide?
2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide has a molecular weight of 477.01 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 25034798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).