3-(cyclopropylmethoxy)-4-fluoro-N-[(2S)-7-(2-hydroxy-5-oxopyrrolidin-3-yl)heptan-2-yl]benzenesulfonamide

C21H31FN2O5S — CID 135218477

IUPAC3-(cyclopropylmethoxy)-4-fluoro-N-[(2S)-7-(2-hydroxy-5-oxopyrrolidin-3-yl)heptan-2-yl]benzenesulfonamide
SMILESC[C@@H](CCCCCC1CC(=O)NC1O)NS(=O)(=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C21H31FN2O5S/c1-14(5-3-2-4-6-16-11-20(25)23-21(16)26)24-30(27,28)17-9-10-18(22)19(12-17)29-13-15-7-8-15/h9-10,12,14-16,21,24,26H,2-8,11,13H2,1H3,(H,23,25)/t14-,16?,21?/m0/s1
InChIKeyWNGSASBJBBPYPX-DOOHWEDMSA-N
MW442.55 g/mol
LogP2.69
Rot. Bonds12

About 3-(cyclopropylmethoxy)-4-fluoro-N-[(2S)-7-(2-hydroxy-5-oxopyrrolidin-3-yl)heptan-2-yl]benzenesulfonamide

3-(cyclopropylmethoxy)-4-fluoro-N-[(2S)-7-(2-hydroxy-5-oxopyrrolidin-3-yl)heptan-2-yl]benzenesulfonamide (PubChem CID 135218477) has the molecular formula C21H31FN2O5S and a molecular weight of 442.55 g/mol. Its IUPAC name is 3-(cyclopropylmethoxy)-4-fluoro-N-[(2S)-7-(2-hydroxy-5-oxopyrrolidin-3-yl)heptan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-(cyclopropylmethoxy)-4-fluoro-N-[(2S)-7-(2-hydroxy-5-oxopyrrolidin-3-yl)heptan-2-yl]benzenesulfonamide
PubChem CID135218477
Molecular FormulaC21H31FN2O5S
Molecular Weight442.55 g/mol
Exact Mass442.19
IUPAC Name3-(cyclopropylmethoxy)-4-fluoro-N-[(2S)-7-(2-hydroxy-5-oxopyrrolidin-3-yl)heptan-2-yl]benzenesulfonamide
SMILESC[C@@H](CCCCCC1CC(=O)NC1O)NS(=O)(=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C21H31FN2O5S/c1-14(5-3-2-4-6-16-11-20(25)23-21(16)26)24-30(27,28)17-9-10-18(22)19(12-17)29-13-15-7-8-15/h9-10,12,14-16,21,24,26H,2-8,11,13H2,1H3,(H,23,25)/t14-,16?,21?/m0/s1
InChIKeyWNGSASBJBBPYPX-DOOHWEDMSA-N
XLogP2.69
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxy)-4-fluoro-N-[(2S)-7-(2-hydroxy-5-oxopyrrolidin-3-yl)heptan-2-yl]benzenesulfonamide?
The IUPAC name of 3-(cyclopropylmethoxy)-4-fluoro-N-[(2S)-7-(2-hydroxy-5-oxopyrrolidin-3-yl)heptan-2-yl]benzenesulfonamide (CID 135218477) is 3-(cyclopropylmethoxy)-4-fluoro-N-[(2S)-7-(2-hydroxy-5-oxopyrrolidin-3-yl)heptan-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-(cyclopropylmethoxy)-4-fluoro-N-[(2S)-7-(2-hydroxy-5-oxopyrrolidin-3-yl)heptan-2-yl]benzenesulfonamide?
The canonical SMILES for 3-(cyclopropylmethoxy)-4-fluoro-N-[(2S)-7-(2-hydroxy-5-oxopyrrolidin-3-yl)heptan-2-yl]benzenesulfonamide is C[C@@H](CCCCCC1CC(=O)NC1O)NS(=O)(=O)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of 3-(cyclopropylmethoxy)-4-fluoro-N-[(2S)-7-(2-hydroxy-5-oxopyrrolidin-3-yl)heptan-2-yl]benzenesulfonamide?
The InChIKey is WNGSASBJBBPYPX-DOOHWEDMSA-N. The full InChI is InChI=1S/C21H31FN2O5S/c1-14(5-3-2-4-6-16-11-20(25)23-21(16)26)24-30(27,28)17-9-10-18(22)19(12-17)29-13-15-7-8-15/h9-10,12,14-16,21,24,26H,2-8,11,13H2,1H3,(H,23,25)/t14-,16?,21?/m0/s1.
What are the key properties of 3-(cyclopropylmethoxy)-4-fluoro-N-[(2S)-7-(2-hydroxy-5-oxopyrrolidin-3-yl)heptan-2-yl]benzenesulfonamide?
3-(cyclopropylmethoxy)-4-fluoro-N-[(2S)-7-(2-hydroxy-5-oxopyrrolidin-3-yl)heptan-2-yl]benzenesulfonamide has a molecular weight of 442.55 g/mol, XLogP of 2.69, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxy)-4-fluoro-N-[(2S)-7-(2-hydroxy-5-oxopyrrolidin-3-yl)heptan-2-yl]benzenesulfonamide is sourced from PubChem (CID 135218477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).