2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide

C23H31N3O6S2 — CID 100796976

IUPAC2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C
InChIInChI=1S/C23H31N3O6S2/c1-18-16-21(10-11-22(18)32-3)33(28,29)25(2)17-23(27)24-13-12-19-6-8-20(9-7-19)34(30,31)26-14-4-5-15-26/h6-11,16H,4-5,12-15,17H2,1-3H3,(H,24,27)
InChIKeySHGARNBUJOKKBW-UHFFFAOYSA-N
MW509.65 g/mol
LogP1.77
Rot. Bonds10

About 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide

2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide (PubChem CID 100796976) has the molecular formula C23H31N3O6S2 and a molecular weight of 509.65 g/mol. Its IUPAC name is 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
PubChem CID100796976
Molecular FormulaC23H31N3O6S2
Molecular Weight509.65 g/mol
Exact Mass509.17
IUPAC Name2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C
InChIInChI=1S/C23H31N3O6S2/c1-18-16-21(10-11-22(18)32-3)33(28,29)25(2)17-23(27)24-13-12-19-6-8-20(9-7-19)34(30,31)26-14-4-5-15-26/h6-11,16H,4-5,12-15,17H2,1-3H3,(H,24,27)
InChIKeySHGARNBUJOKKBW-UHFFFAOYSA-N
XLogP1.77
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 28561386
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2230318
2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 28561285
2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100798825
4-methoxy-3-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide
CID 30126227
2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100796843
2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100797310
4-methoxy-3-piperidin-1-ylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 100795466
2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]acetamide
CID 43874647
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(3-morpholin-4-ium-4-ylpropyl)acetamide
CID 7421417
N-(3,4-dimethylphenyl)-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
CID 4548442
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate
CID 6957292

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide?
The IUPAC name of 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide (CID 100796976) is 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide is COc1ccc(S(=O)(=O)N(C)CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C.
What is the InChIKey of 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide?
The InChIKey is SHGARNBUJOKKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O6S2/c1-18-16-21(10-11-22(18)32-3)33(28,29)25(2)17-23(27)24-13-12-19-6-8-20(9-7-19)34(30,31)26-14-4-5-15-26/h6-11,16H,4-5,12-15,17H2,1-3H3,(H,24,27).
What are the key properties of 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide?
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide has a molecular weight of 509.65 g/mol, XLogP of 1.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide is sourced from PubChem (CID 100796976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).