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

C29H35N3O7S2 — CID 43874677

IUPAC2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
SMILESCCOc1ccc(N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1
InChIInChI=1S/C29H35N3O7S2/c1-4-39-25-12-10-24(11-13-25)32(41(36,37)28-19-22(2)7-16-27(28)38-3)21-29(33)30-20-23-8-14-26(15-9-23)40(34,35)31-17-5-6-18-31/h7-16,19H,4-6,17-18,20-21H2,1-3H3,(H,30,33)
InChIKeySHLROOJSIWMUNV-UHFFFAOYSA-N
MW601.75 g/mol
LogP3.70
Rot. Bonds12

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

2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide (PubChem CID 43874677) has the molecular formula C29H35N3O7S2 and a molecular weight of 601.75 g/mol. Its IUPAC name is 2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
PubChem CID43874677
Molecular FormulaC29H35N3O7S2
Molecular Weight601.75 g/mol
Exact Mass601.19
IUPAC Name2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
SMILESCCOc1ccc(N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1
InChIInChI=1S/C29H35N3O7S2/c1-4-39-25-12-10-24(11-13-25)32(41(36,37)28-19-22(2)7-16-27(28)38-3)21-29(33)30-20-23-8-14-26(15-9-23)40(34,35)31-17-5-6-18-31/h7-16,19H,4-6,17-18,20-21H2,1-3H3,(H,30,33)
InChIKeySHLROOJSIWMUNV-UHFFFAOYSA-N
XLogP3.70
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.75
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874657
2-(3-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874671
2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
CID 100797192
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767062
2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 43874664
N-[(4-ethoxyphenyl)methyl]-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide
CID 30273048
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 43892534
N-[(3,4-dimethoxyphenyl)methyl]-2-(N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide
CID 28547274
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 5020790
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 99952343
N-benzyl-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 2958511
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 28561386

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide?
The IUPAC name of 2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide (CID 43874677) is 2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide?
The canonical SMILES for 2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide is CCOc1ccc(N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1.
What is the InChIKey of 2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide?
The InChIKey is SHLROOJSIWMUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O7S2/c1-4-39-25-12-10-24(11-13-25)32(41(36,37)28-19-22(2)7-16-27(28)38-3)21-29(33)30-20-23-8-14-26(15-9-23)40(34,35)31-17-5-6-18-31/h7-16,19H,4-6,17-18,20-21H2,1-3H3,(H,30,33).
What are the key properties of 2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide?
2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide has a molecular weight of 601.75 g/mol, XLogP of 3.70, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide is sourced from PubChem (CID 43874677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).