2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide

C21H24BrN3O4S — CID 30245238

IUPAC2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
SMILESCc1cc(N(CC(=O)NCc2cccc(N3CCCC3=O)c2)S(C)(=O)=O)ccc1Br
InChIInChI=1S/C21H24BrN3O4S/c1-15-11-18(8-9-19(15)22)25(30(2,28)29)14-20(26)23-13-16-5-3-6-17(12-16)24-10-4-7-21(24)27/h3,5-6,8-9,11-12H,4,7,10,13-14H2,1-2H3,(H,23,26)
InChIKeyUSJBNVGCLCAOMS-UHFFFAOYSA-N
MW494.41 g/mol
LogP2.97
Rot. Bonds7

About 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide

2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide (PubChem CID 30245238) has the molecular formula C21H24BrN3O4S and a molecular weight of 494.41 g/mol. Its IUPAC name is 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
PubChem CID30245238
Molecular FormulaC21H24BrN3O4S
Molecular Weight494.41 g/mol
Exact Mass493.07
IUPAC Name2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
SMILESCc1cc(N(CC(=O)NCc2cccc(N3CCCC3=O)c2)S(C)(=O)=O)ccc1Br
InChIInChI=1S/C21H24BrN3O4S/c1-15-11-18(8-9-19(15)22)25(30(2,28)29)14-20(26)23-13-16-5-3-6-17(12-16)24-10-4-7-21(24)27/h3,5-6,8-9,11-12H,4,7,10,13-14H2,1-2H3,(H,23,26)
InChIKeyUSJBNVGCLCAOMS-UHFFFAOYSA-N
XLogP2.97
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
CID 30302324
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
CID 30223112
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
CID 43896948
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
CID 30222191
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767680
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
CID 43892755
2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30223699
(2R)-2-methylsulfonyl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide
CID 94249524
3,3-dimethyl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide
CID 39004153
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
CID 30250515
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
CID 43901371
2-(4-methyl-2-oxo-1-pyridinyl)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
CID 75381787

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide?
The IUPAC name of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide (CID 30245238) is 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide is Cc1cc(N(CC(=O)NCc2cccc(N3CCCC3=O)c2)S(C)(=O)=O)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide?
The InChIKey is USJBNVGCLCAOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O4S/c1-15-11-18(8-9-19(15)22)25(30(2,28)29)14-20(26)23-13-16-5-3-6-17(12-16)24-10-4-7-21(24)27/h3,5-6,8-9,11-12H,4,7,10,13-14H2,1-2H3,(H,23,26).
What are the key properties of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide?
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide has a molecular weight of 494.41 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 30245238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).