2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide

C24H33N3O3S2 — CID 125059441

IUPAC2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
SMILESCSc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)c2ccc(N3CCC[C@@H](C)C3)cc2)cc1
InChIInChI=1S/C24H33N3O3S2/c1-18-6-5-15-27(16-18)21-9-7-20(8-10-21)19(2)25-24(28)17-26(3)32(29,30)23-13-11-22(31-4)12-14-23/h7-14,18-19H,5-6,15-17H2,1-4H3,(H,25,28)/t18-,19-/m1/s1
InChIKeyCUEDWHRZAMSXNO-RTBURBONSA-N
MW475.68 g/mol
LogP4.14
Rot. Bonds8

About 2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide

2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide (PubChem CID 125059441) has the molecular formula C24H33N3O3S2 and a molecular weight of 475.68 g/mol. Its IUPAC name is 2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
PubChem CID125059441
Molecular FormulaC24H33N3O3S2
Molecular Weight475.68 g/mol
Exact Mass475.20
IUPAC Name2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
SMILESCSc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)c2ccc(N3CCC[C@@H](C)C3)cc2)cc1
InChIInChI=1S/C24H33N3O3S2/c1-18-6-5-15-27(16-18)21-9-7-20(8-10-21)19(2)25-24(28)17-26(3)32(29,30)23-13-11-22(31-4)12-14-23/h7-14,18-19H,5-6,15-17H2,1-4H3,(H,25,28)/t18-,19-/m1/s1
InChIKeyCUEDWHRZAMSXNO-RTBURBONSA-N
XLogP4.14
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.68
LogP ≤ 54.14
H-Bond Donors ≤ 51
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-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 125059439
2-[benzenesulfonyl(methyl)amino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 133224819
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
CID 125053043
2-(N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43893613
2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43892799
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
CID 100503817
2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43893975
2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 133265243
2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 125078046
2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43893386
3-(4-methylphenyl)sulfanyl-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 125042550
3-(4-methylphenyl)sulfanyl-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]propanamide
CID 132660585

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide?
The IUPAC name of 2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide (CID 125059441) is 2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide.
What is the SMILES notation for 2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide?
The canonical SMILES for 2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide is CSc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)c2ccc(N3CCC[C@@H](C)C3)cc2)cc1.
What is the InChIKey of 2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide?
The InChIKey is CUEDWHRZAMSXNO-RTBURBONSA-N. The full InChI is InChI=1S/C24H33N3O3S2/c1-18-6-5-15-27(16-18)21-9-7-20(8-10-21)19(2)25-24(28)17-26(3)32(29,30)23-13-11-22(31-4)12-14-23/h7-14,18-19H,5-6,15-17H2,1-4H3,(H,25,28)/t18-,19-/m1/s1.
What are the key properties of 2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide?
2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide has a molecular weight of 475.68 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide is sourced from PubChem (CID 125059441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).