2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide

C22H29N3O7S2 — CID 28561285

IUPAC2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC
InChIInChI=1S/C22H29N3O7S2/c1-24(33(27,28)19-10-11-20(31-2)21(14-19)32-3)16-22(26)23-15-17-6-8-18(9-7-17)34(29,30)25-12-4-5-13-25/h6-11,14H,4-5,12-13,15-16H2,1-3H3,(H,23,26)
InChIKeyHLACHBLSPWFLPJ-UHFFFAOYSA-N
MW511.62 g/mol
LogP1.43
Rot. Bonds10

About 2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide

2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide (PubChem CID 28561285) has the molecular formula C22H29N3O7S2 and a molecular weight of 511.62 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
PubChem CID28561285
Molecular FormulaC22H29N3O7S2
Molecular Weight511.62 g/mol
Exact Mass511.14
IUPAC Name2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC
InChIInChI=1S/C22H29N3O7S2/c1-24(33(27,28)19-10-11-20(31-2)21(14-19)32-3)16-22(26)23-15-17-6-8-18(9-7-17)34(29,30)25-12-4-5-13-25/h6-11,14H,4-5,12-13,15-16H2,1-3H3,(H,23,26)
InChIKeyHLACHBLSPWFLPJ-UHFFFAOYSA-N
XLogP1.43
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100796976
2-[cyclohexyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]acetamide
CID 43874436
2-[(2,5-dichlorophenyl)sulfonyl-methylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874576
3,4-dimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide
CID 17248759
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(4-piperidin-1-ylsulfonylphenyl)methyl]oxamide
CID 17248888
2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874657
2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874698
2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 100635331
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767173
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767696
2-(3,4-dimethoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 1306204

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide (CID 28561285) is 2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide is COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide?
The InChIKey is HLACHBLSPWFLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O7S2/c1-24(33(27,28)19-10-11-20(31-2)21(14-19)32-3)16-22(26)23-15-17-6-8-18(9-7-17)34(29,30)25-12-4-5-13-25/h6-11,14H,4-5,12-13,15-16H2,1-3H3,(H,23,26).
What are the key properties of 2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide?
2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide has a molecular weight of 511.62 g/mol, XLogP of 1.43, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide is sourced from PubChem (CID 28561285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).