2-(4-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide

C22H28FN3O3S — CID 133190550

IUPAC2-(4-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESCC(C(=O)NCc1ccccc1CN1CCCC1)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C22H28FN3O3S/c1-17(26(30(2,28)29)21-11-9-20(23)10-12-21)22(27)24-15-18-7-3-4-8-19(18)16-25-13-5-6-14-25/h3-4,7-12,17H,5-6,13-16H2,1-2H3,(H,24,27)
InChIKeyGWDIKWMPXBVXDY-UHFFFAOYSA-N
MW433.55 g/mol
LogP2.89
Rot. Bonds8

About 2-(4-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide

2-(4-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide (PubChem CID 133190550) has the molecular formula C22H28FN3O3S and a molecular weight of 433.55 g/mol. Its IUPAC name is 2-(4-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-(4-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
PubChem CID133190550
Molecular FormulaC22H28FN3O3S
Molecular Weight433.55 g/mol
Exact Mass433.18
IUPAC Name2-(4-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESCC(C(=O)NCc1ccccc1CN1CCCC1)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C22H28FN3O3S/c1-17(26(30(2,28)29)21-11-9-20(23)10-12-21)22(27)24-15-18-7-3-4-8-19(18)16-25-13-5-6-14-25/h3-4,7-12,17H,5-6,13-16H2,1-2H3,(H,24,27)
InChIKeyGWDIKWMPXBVXDY-UHFFFAOYSA-N
XLogP2.89
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxy-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166185
2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133190543
2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166189
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125074182
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125072446
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166276
(2R)-2-(N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 94015338
2-(N-methylsulfonyl-3-nitroanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166283
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166200
(2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125072461
2-(2-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133204254
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]propanamide
CID 133200059

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
The IUPAC name of 2-(4-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide (CID 133190550) is 2-(4-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 2-(4-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
The canonical SMILES for 2-(4-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide is CC(C(=O)NCc1ccccc1CN1CCCC1)N(c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of 2-(4-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
The InChIKey is GWDIKWMPXBVXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O3S/c1-17(26(30(2,28)29)21-11-9-20(23)10-12-21)22(27)24-15-18-7-3-4-8-19(18)16-25-13-5-6-14-25/h3-4,7-12,17H,5-6,13-16H2,1-2H3,(H,24,27).
What are the key properties of 2-(4-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
2-(4-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide has a molecular weight of 433.55 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 133190550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).