2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide

C28H33N3O7S2 — CID 43874657

IUPAC2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
SMILESCOc1ccc(N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1
InChIInChI=1S/C28H33N3O7S2/c1-21-6-15-26(38-3)27(18-21)40(35,36)31(23-9-11-24(37-2)12-10-23)20-28(32)29-19-22-7-13-25(14-8-22)39(33,34)30-16-4-5-17-30/h6-15,18H,4-5,16-17,19-20H2,1-3H3,(H,29,32)
InChIKeyMBFSHNYJTAJYCH-UHFFFAOYSA-N
MW587.72 g/mol
LogP3.31
Rot. Bonds11

About 2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide

2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide (PubChem CID 43874657) has the molecular formula C28H33N3O7S2 and a molecular weight of 587.72 g/mol. Its IUPAC name is 2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
PubChem CID43874657
Molecular FormulaC28H33N3O7S2
Molecular Weight587.72 g/mol
Exact Mass587.18
IUPAC Name2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
SMILESCOc1ccc(N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1
InChIInChI=1S/C28H33N3O7S2/c1-21-6-15-26(38-3)27(18-21)40(35,36)31(23-9-11-24(37-2)12-10-23)20-28(32)29-19-22-7-13-25(14-8-22)39(33,34)30-16-4-5-17-30/h6-15,18H,4-5,16-17,19-20H2,1-3H3,(H,29,32)
InChIKeyMBFSHNYJTAJYCH-UHFFFAOYSA-N
XLogP3.31
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.72
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874677
2-(3-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874671
2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 43874664
2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 1294275
2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767630
N-[(3,4-dimethoxyphenyl)methyl]-2-(N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide
CID 28547274
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 28561386
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 1118204
2-(4-chloro-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 99967444
2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 28561285
2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide
CID 1336957
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide
CID 51343966

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide?
The IUPAC name of 2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide (CID 43874657) is 2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide?
The canonical SMILES for 2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide is COc1ccc(N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1.
What is the InChIKey of 2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide?
The InChIKey is MBFSHNYJTAJYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O7S2/c1-21-6-15-26(38-3)27(18-21)40(35,36)31(23-9-11-24(37-2)12-10-23)20-28(32)29-19-22-7-13-25(14-8-22)39(33,34)30-16-4-5-17-30/h6-15,18H,4-5,16-17,19-20H2,1-3H3,(H,29,32).
What are the key properties of 2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide?
2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide has a molecular weight of 587.72 g/mol, XLogP of 3.31, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide is sourced from PubChem (CID 43874657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).