2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide

C29H33N3O6S — CID 43896431

IUPAC2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCCC3=O)c2)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C29H33N3O6S/c1-21-9-11-24(12-10-21)32(39(35,36)25-13-14-26(37-2)27(17-25)38-3)20-28(33)30-18-22-6-4-7-23(16-22)19-31-15-5-8-29(31)34/h4,6-7,9-14,16-17H,5,8,15,18-20H2,1-3H3,(H,30,33)
InChIKeyBOFFBVIRZZILGV-UHFFFAOYSA-N
MW551.67 g/mol
LogP3.65
Rot. Bonds11

About 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide (PubChem CID 43896431) has the molecular formula C29H33N3O6S and a molecular weight of 551.67 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
PubChem CID43896431
Molecular FormulaC29H33N3O6S
Molecular Weight551.67 g/mol
Exact Mass551.21
IUPAC Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCCC3=O)c2)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C29H33N3O6S/c1-21-9-11-24(12-10-21)32(39(35,36)25-13-14-26(37-2)27(17-25)38-3)20-28(33)30-18-22-6-4-7-23(16-22)19-31-15-5-8-29(31)34/h4,6-7,9-14,16-17H,5,8,15,18-20H2,1-3H3,(H,30,33)
InChIKeyBOFFBVIRZZILGV-UHFFFAOYSA-N
XLogP3.65
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.67
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30302333
2-[N-(benzenesulfonyl)anilino]-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30174183
N-[(3,4-dimethoxyphenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 92676228
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
CID 43896948
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 1118204
2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30213124
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30175293
2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30243207
2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 43894476
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 43894826
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
CID 43901371
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 30306922

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide?
The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide (CID 43896431) is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide?
The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCCC3=O)c2)c2ccc(C)cc2)cc1OC.
What is the InChIKey of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide?
The InChIKey is BOFFBVIRZZILGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O6S/c1-21-9-11-24(12-10-21)32(39(35,36)25-13-14-26(37-2)27(17-25)38-3)20-28(33)30-18-22-6-4-7-23(16-22)19-31-15-5-8-29(31)34/h4,6-7,9-14,16-17H,5,8,15,18-20H2,1-3H3,(H,30,33).
What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide?
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide has a molecular weight of 551.67 g/mol, XLogP of 3.65, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide is sourced from PubChem (CID 43896431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).