2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-pyrrolidin-2-ylmethoxy]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide

C28H40N4O5S — CID 68781167

IUPAC2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-pyrrolidin-2-ylmethoxy]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
SMILESCOc1cc(C)c(S(=O)(=O)C(OCC(=O)NCc2ccc(N3CCN(C)CC3)cc2)C2CCCN2)c(C)c1
InChIInChI=1S/C28H40N4O5S/c1-20-16-24(36-4)17-21(2)27(20)38(34,35)28(25-6-5-11-29-25)37-19-26(33)30-18-22-7-9-23(10-8-22)32-14-12-31(3)13-15-32/h7-10,16-17,25,28-29H,5-6,11-15,18-19H2,1-4H3,(H,30,33)
InChIKeyRDTJVVZUGYLNPY-UHFFFAOYSA-N
MW544.72 g/mol
LogP2.25
Rot. Bonds10

About 2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-pyrrolidin-2-ylmethoxy]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide

2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-pyrrolidin-2-ylmethoxy]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide (PubChem CID 68781167) has the molecular formula C28H40N4O5S and a molecular weight of 544.72 g/mol. Its IUPAC name is 2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-pyrrolidin-2-ylmethoxy]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-pyrrolidin-2-ylmethoxy]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
PubChem CID68781167
Molecular FormulaC28H40N4O5S
Molecular Weight544.72 g/mol
Exact Mass544.27
IUPAC Name2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-pyrrolidin-2-ylmethoxy]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
SMILESCOc1cc(C)c(S(=O)(=O)C(OCC(=O)NCc2ccc(N3CCN(C)CC3)cc2)C2CCCN2)c(C)c1
InChIInChI=1S/C28H40N4O5S/c1-20-16-24(36-4)17-21(2)27(20)38(34,35)28(25-6-5-11-29-25)37-19-26(33)30-18-22-7-9-23(10-8-22)32-14-12-31(3)13-15-32/h7-10,16-17,25,28-29H,5-6,11-15,18-19H2,1-4H3,(H,30,33)
InChIKeyRDTJVVZUGYLNPY-UHFFFAOYSA-N
XLogP2.25
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.72
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-pyrrolidin-2-ylmethoxy]-N-[(4-piperidin-1-ylphenyl)methyl]acetamide
CID 68778665
2-(4-bromo-3,5-dimethylphenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
CID 99971728
N-[(4-methoxyphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]acetamide
CID 108998649
N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[2-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]ethoxy]acetamide
CID 143632519
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 67456239
4-methoxy-2,6-dimethyl-N-[(4-morpholin-4-ylphenyl)methyl]benzenesulfonamide
CID 94249243
4-hydroxy-1-[[4-[(4-methoxyphenyl)methylamino]-6-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]imidazolidin-2-one
CID 123791506
2-(4-methylphenyl)sulfanyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
CID 99970874
3-(4-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propanamide
CID 100590839
2,6-dimethoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 94249254
N-(4-methoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]acetamide
CID 109009137
4-(4-fluorophenyl)-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperazine-1-carboxamide
CID 48515379

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-pyrrolidin-2-ylmethoxy]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-pyrrolidin-2-ylmethoxy]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide (CID 68781167) is 2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-pyrrolidin-2-ylmethoxy]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-pyrrolidin-2-ylmethoxy]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-pyrrolidin-2-ylmethoxy]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide is COc1cc(C)c(S(=O)(=O)C(OCC(=O)NCc2ccc(N3CCN(C)CC3)cc2)C2CCCN2)c(C)c1.
What is the InChIKey of 2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-pyrrolidin-2-ylmethoxy]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide?
The InChIKey is RDTJVVZUGYLNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O5S/c1-20-16-24(36-4)17-21(2)27(20)38(34,35)28(25-6-5-11-29-25)37-19-26(33)30-18-22-7-9-23(10-8-22)32-14-12-31(3)13-15-32/h7-10,16-17,25,28-29H,5-6,11-15,18-19H2,1-4H3,(H,30,33).
What are the key properties of 2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-pyrrolidin-2-ylmethoxy]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide?
2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-pyrrolidin-2-ylmethoxy]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide has a molecular weight of 544.72 g/mol, XLogP of 2.25, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-pyrrolidin-2-ylmethoxy]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 68781167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).