N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide

C20H23FN2O4S — CID 27773305

IUPACN-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(C(=O)N[C@@H](C)c2ccc(F)cc2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C20H23FN2O4S/c1-14(15-5-8-17(21)9-6-15)22-20(24)16-7-10-18(27-2)19(13-16)28(25,26)23-11-3-4-12-23/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,22,24)/t14-/m0/s1
InChIKeyYLWHMEGTLXPADF-AWEZNQCLSA-N
MW406.48 g/mol
LogP3.11
Rot. Bonds6

About N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide

N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 27773305) has the molecular formula C20H23FN2O4S and a molecular weight of 406.48 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID27773305
Molecular FormulaC20H23FN2O4S
Molecular Weight406.48 g/mol
Exact Mass406.14
IUPAC NameN-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(C(=O)N[C@@H](C)c2ccc(F)cc2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C20H23FN2O4S/c1-14(15-5-8-17(21)9-6-15)22-20(24)16-7-10-18(27-2)19(13-16)28(25,26)23-11-3-4-12-23/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,22,24)/t14-/m0/s1
InChIKeyYLWHMEGTLXPADF-AWEZNQCLSA-N
XLogP3.11
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(4-bromophenyl)ethyl]-4-methoxy-3-piperidin-1-ylsulfonylbenzamide
CID 28557782
3-(azepan-1-ylsulfonyl)-4-methoxy-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide
CID 26883151
[(1R)-1-(4-fluorophenyl)ethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 40855106
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 94026864
4-methoxy-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 28557822
4-methoxy-3-morpholin-4-ylsulfonyl-N-[(1S)-1-phenylethyl]benzamide
CID 8712994
(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide
CID 30401696
N-[1-(2-bromophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 112762593
4-fluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 26618996
N-[2-(4-fluorophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 26796023
4-methoxy-N-[(2S)-1-piperidin-1-ylpropan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 35121300
(3R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125043950

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide (CID 27773305) is N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide is COc1ccc(C(=O)N[C@@H](C)c2ccc(F)cc2)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is YLWHMEGTLXPADF-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23FN2O4S/c1-14(15-5-8-17(21)9-6-15)22-20(24)16-7-10-18(27-2)19(13-16)28(25,26)23-11-3-4-12-23/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,22,24)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 406.48 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 27773305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).