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

C27H27ClFN3O6S — CID 43901371

IUPAC2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(N3CCCC3=O)c2)c2ccc(F)c(Cl)c2)cc1OC
InChIInChI=1S/C27H27ClFN3O6S/c1-37-24-11-9-21(15-25(24)38-2)39(35,36)32(20-8-10-23(29)22(28)14-20)17-26(33)30-16-18-5-3-6-19(13-18)31-12-4-7-27(31)34/h3,5-6,8-11,13-15H,4,7,12,16-17H2,1-2H3,(H,30,33)
InChIKeyQDEOCMPIWVOFDW-UHFFFAOYSA-N
MW576.05 g/mol
LogP4.13
Rot. Bonds10

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

2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide (PubChem CID 43901371) has the molecular formula C27H27ClFN3O6S and a molecular weight of 576.05 g/mol. Its IUPAC name is 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
PubChem CID43901371
Molecular FormulaC27H27ClFN3O6S
Molecular Weight576.05 g/mol
Exact Mass575.13
IUPAC Name2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(N3CCCC3=O)c2)c2ccc(F)c(Cl)c2)cc1OC
InChIInChI=1S/C27H27ClFN3O6S/c1-37-24-11-9-21(15-25(24)38-2)39(35,36)32(20-8-10-23(29)22(28)14-20)17-26(33)30-16-18-5-3-6-19(13-18)31-12-4-7-27(31)34/h3,5-6,8-11,13-15H,4,7,12,16-17H2,1-2H3,(H,30,33)
InChIKeyQDEOCMPIWVOFDW-UHFFFAOYSA-N
XLogP4.13
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.05
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(4-morpholin-4-ylphenyl)methyl]acetamide
CID 43900215
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 28577306
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
CID 43892755
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
CID 30250515
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 43896431
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 43899535
N-(2-tert-butylsulfanylethyl)-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 30266645
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767696
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 43900103
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 43901187

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide?
The IUPAC name of 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide (CID 43901371) is 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(N3CCCC3=O)c2)c2ccc(F)c(Cl)c2)cc1OC.
What is the InChIKey of 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide?
The InChIKey is QDEOCMPIWVOFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN3O6S/c1-37-24-11-9-21(15-25(24)38-2)39(35,36)32(20-8-10-23(29)22(28)14-20)17-26(33)30-16-18-5-3-6-19(13-18)31-12-4-7-27(31)34/h3,5-6,8-11,13-15H,4,7,12,16-17H2,1-2H3,(H,30,33).
What are the key properties of 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide?
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide has a molecular weight of 576.05 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 43901371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).