2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide

C27H28FN3O4S — CID 30215841

IUPAC2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCCC3=O)cc2)c2ccccc2F)cc1
InChIInChI=1S/C27H28FN3O4S/c1-20-8-14-23(15-9-20)36(34,35)31(25-6-3-2-5-24(25)28)19-26(32)29-17-21-10-12-22(13-11-21)18-30-16-4-7-27(30)33/h2-3,5-6,8-15H,4,7,16-19H2,1H3,(H,29,32)
InChIKeyWTCQOLNNMUSNFA-UHFFFAOYSA-N
MW509.60 g/mol
LogP3.77
Rot. Bonds9

About 2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide

2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide (PubChem CID 30215841) has the molecular formula C27H28FN3O4S and a molecular weight of 509.60 g/mol. Its IUPAC name is 2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
PubChem CID30215841
Molecular FormulaC27H28FN3O4S
Molecular Weight509.60 g/mol
Exact Mass509.18
IUPAC Name2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCCC3=O)cc2)c2ccccc2F)cc1
InChIInChI=1S/C27H28FN3O4S/c1-20-8-14-23(15-9-20)36(34,35)31(25-6-3-2-5-24(25)28)19-26(32)29-17-21-10-12-22(13-11-21)18-30-16-4-7-27(30)33/h2-3,5-6,8-15H,4,7,16-19H2,1H3,(H,29,32)
InChIKeyWTCQOLNNMUSNFA-UHFFFAOYSA-N
XLogP3.77
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30243207
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30175293
2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30213124
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(4-fluorophenyl)methyl]acetamide
CID 30307001
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-[N-(benzenesulfonyl)-2-chloroanilino]-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30200577
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30200185
2-(2,3-dimethyl-N-methylsulfonylanilino)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30225013
2-(2,4-dimethyl-N-methylsulfonylanilino)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30218577
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30203688
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30223117

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide?
The IUPAC name of 2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide (CID 30215841) is 2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide?
The canonical SMILES for 2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCCC3=O)cc2)c2ccccc2F)cc1.
What is the InChIKey of 2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide?
The InChIKey is WTCQOLNNMUSNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O4S/c1-20-8-14-23(15-9-20)36(34,35)31(25-6-3-2-5-24(25)28)19-26(32)29-17-21-10-12-22(13-11-21)18-30-16-4-7-27(30)33/h2-3,5-6,8-15H,4,7,16-19H2,1H3,(H,29,32).
What are the key properties of 2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide?
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide has a molecular weight of 509.60 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide is sourced from PubChem (CID 30215841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).