2-methyl-N-[2-methylsulfanyl-5-[(4-piperidin-1-ylphenyl)methylsulfamoyl]phenyl]propanamide

C23H31N3O3S2 — CID 100602128

IUPAC2-methyl-N-[2-methylsulfanyl-5-[(4-piperidin-1-ylphenyl)methylsulfamoyl]phenyl]propanamide
SMILESCSc1ccc(S(=O)(=O)NCc2ccc(N3CCCCC3)cc2)cc1NC(=O)C(C)C
InChIInChI=1S/C23H31N3O3S2/c1-17(2)23(27)25-21-15-20(11-12-22(21)30-3)31(28,29)24-16-18-7-9-19(10-8-18)26-13-5-4-6-14-26/h7-12,15,17,24H,4-6,13-14,16H2,1-3H3,(H,25,27)
InChIKeyNHRMTAMVUSVSOT-UHFFFAOYSA-N
MW461.65 g/mol
LogP4.47
Rot. Bonds8

About 2-methyl-N-[2-methylsulfanyl-5-[(4-piperidin-1-ylphenyl)methylsulfamoyl]phenyl]propanamide

2-methyl-N-[2-methylsulfanyl-5-[(4-piperidin-1-ylphenyl)methylsulfamoyl]phenyl]propanamide (PubChem CID 100602128) has the molecular formula C23H31N3O3S2 and a molecular weight of 461.65 g/mol. Its IUPAC name is 2-methyl-N-[2-methylsulfanyl-5-[(4-piperidin-1-ylphenyl)methylsulfamoyl]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[2-methylsulfanyl-5-[(4-piperidin-1-ylphenyl)methylsulfamoyl]phenyl]propanamide
PubChem CID100602128
Molecular FormulaC23H31N3O3S2
Molecular Weight461.65 g/mol
Exact Mass461.18
IUPAC Name2-methyl-N-[2-methylsulfanyl-5-[(4-piperidin-1-ylphenyl)methylsulfamoyl]phenyl]propanamide
SMILESCSc1ccc(S(=O)(=O)NCc2ccc(N3CCCCC3)cc2)cc1NC(=O)C(C)C
InChIInChI=1S/C23H31N3O3S2/c1-17(2)23(27)25-21-15-20(11-12-22(21)30-3)31(28,29)24-16-18-7-9-19(10-8-18)26-13-5-4-6-14-26/h7-12,15,17,24H,4-6,13-14,16H2,1-3H3,(H,25,27)
InChIKeyNHRMTAMVUSVSOT-UHFFFAOYSA-N
XLogP4.47
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[5-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]-2-methylsulfanylphenyl]propanamide
CID 133184701
2-methyl-N-[2-methylsulfanyl-5-[(4-pyrrolidin-1-ylphenyl)sulfamoyl]phenyl]propanamide
CID 100508449
N-[2-methoxy-5-[(4-piperidin-1-ylphenyl)methylsulfamoyl]phenyl]acetamide
CID 56921177
N-[5-[(2-methylphenyl)methylsulfamoyl]-2-methylsulfanylphenyl]acetamide
CID 100537759
2-methyl-N-(2-methylsulfanyl-5-sulfamoylphenyl)propanamide
CID 100660836
N-benzyl-4-piperidin-1-ylbenzenesulfonamide
CID 735438
4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 46767874
2-methyl-N-[2-methylsulfanyl-5-[2-(4-propylphenoxy)ethylsulfamoyl]phenyl]propanamide
CID 100564472
N-[5-[3-(4-ethoxyphenyl)propylsulfamoyl]-2-methylsulfanylphenyl]-2-methylpropanamide
CID 100641134
2-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-1,3-dihydrobenzimidazole-5-sulfonamide
CID 110405118
2-methyl-N-[5-[(2-methyl-6-propan-2-ylphenyl)sulfamoyl]-2-methylsulfanylphenyl]propanamide
CID 100585104
N-[5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)-2-methylsulfanylphenyl]-2-methylpropanamide
CID 133250877

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-methylsulfanyl-5-[(4-piperidin-1-ylphenyl)methylsulfamoyl]phenyl]propanamide?
The IUPAC name of 2-methyl-N-[2-methylsulfanyl-5-[(4-piperidin-1-ylphenyl)methylsulfamoyl]phenyl]propanamide (CID 100602128) is 2-methyl-N-[2-methylsulfanyl-5-[(4-piperidin-1-ylphenyl)methylsulfamoyl]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[2-methylsulfanyl-5-[(4-piperidin-1-ylphenyl)methylsulfamoyl]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[2-methylsulfanyl-5-[(4-piperidin-1-ylphenyl)methylsulfamoyl]phenyl]propanamide is CSc1ccc(S(=O)(=O)NCc2ccc(N3CCCCC3)cc2)cc1NC(=O)C(C)C.
What is the InChIKey of 2-methyl-N-[2-methylsulfanyl-5-[(4-piperidin-1-ylphenyl)methylsulfamoyl]phenyl]propanamide?
The InChIKey is NHRMTAMVUSVSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S2/c1-17(2)23(27)25-21-15-20(11-12-22(21)30-3)31(28,29)24-16-18-7-9-19(10-8-18)26-13-5-4-6-14-26/h7-12,15,17,24H,4-6,13-14,16H2,1-3H3,(H,25,27).
What are the key properties of 2-methyl-N-[2-methylsulfanyl-5-[(4-piperidin-1-ylphenyl)methylsulfamoyl]phenyl]propanamide?
2-methyl-N-[2-methylsulfanyl-5-[(4-piperidin-1-ylphenyl)methylsulfamoyl]phenyl]propanamide has a molecular weight of 461.65 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-methylsulfanyl-5-[(4-piperidin-1-ylphenyl)methylsulfamoyl]phenyl]propanamide is sourced from PubChem (CID 100602128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).