2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide

C30H37N3O7S — CID 46767173

IUPAC2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
SMILESCOc1ccc(OC)c(N(CC(=O)NCc2ccc(CN3CCCC3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C30H37N3O7S/c1-37-24-11-13-27(38-2)26(17-24)33(41(35,36)25-12-14-28(39-3)29(18-25)40-4)21-30(34)31-19-22-7-9-23(10-8-22)20-32-15-5-6-16-32/h7-14,17-18H,5-6,15-16,19-21H2,1-4H3,(H,31,34)
InChIKeySRVSRURXYRGXMC-UHFFFAOYSA-N
MW583.71 g/mol
LogP3.83
Rot. Bonds13

About 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide

2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide (PubChem CID 46767173) has the molecular formula C30H37N3O7S and a molecular weight of 583.71 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
PubChem CID46767173
Molecular FormulaC30H37N3O7S
Molecular Weight583.71 g/mol
Exact Mass583.24
IUPAC Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
SMILESCOc1ccc(OC)c(N(CC(=O)NCc2ccc(CN3CCCC3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C30H37N3O7S/c1-37-24-11-13-27(38-2)26(17-24)33(41(35,36)25-12-14-28(39-3)29(18-25)40-4)21-30(34)31-19-22-7-9-23(10-8-22)20-32-15-5-6-16-32/h7-14,17-18H,5-6,15-16,19-21H2,1-4H3,(H,31,34)
InChIKeySRVSRURXYRGXMC-UHFFFAOYSA-N
XLogP3.83
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.71
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(4-methoxyphenyl)methyl]acetamide
CID 53279863
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767696
2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 51344352
2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 43894476
N-[(4-chlorophenyl)methyl]-2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1338540
2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767630
2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide
CID 1336957
N-[(3,4-diethoxyphenyl)methyl]-2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43894448
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767534
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767049
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126172607
2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767547

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide (CID 46767173) is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide is COc1ccc(OC)c(N(CC(=O)NCc2ccc(CN3CCCC3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
The InChIKey is SRVSRURXYRGXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O7S/c1-37-24-11-13-27(38-2)26(17-24)33(41(35,36)25-12-14-28(39-3)29(18-25)40-4)21-30(34)31-19-22-7-9-23(10-8-22)20-32-15-5-6-16-32/h7-14,17-18H,5-6,15-16,19-21H2,1-4H3,(H,31,34).
What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 583.71 g/mol, XLogP of 3.83, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 46767173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).