N-[cyclopropyl-[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-1,3-dioxoisoindole-2-sulfonamide

C22H21FN2O5S — CID 139483510

IUPACN-[cyclopropyl-[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-1,3-dioxoisoindole-2-sulfonamide
SMILESO=C1c2ccccc2C(=O)N1S(=O)(=O)NC(c1ccc(F)c(OCC2CC2)c1)C1CC1
InChIInChI=1S/C22H21FN2O5S/c23-18-10-9-15(11-19(18)30-12-13-5-6-13)20(14-7-8-14)24-31(28,29)25-21(26)16-3-1-2-4-17(16)22(25)27/h1-4,9-11,13-14,20,24H,5-8,12H2
InChIKeyKZNIPGKFTYIOQA-UHFFFAOYSA-N
MW444.48 g/mol
LogP3.20
Rot. Bonds8

About N-[cyclopropyl-[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-1,3-dioxoisoindole-2-sulfonamide

N-[cyclopropyl-[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-1,3-dioxoisoindole-2-sulfonamide (PubChem CID 139483510) has the molecular formula C22H21FN2O5S and a molecular weight of 444.48 g/mol. Its IUPAC name is N-[cyclopropyl-[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-1,3-dioxoisoindole-2-sulfonamide.

Molecular Properties

Compound NameN-[cyclopropyl-[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-1,3-dioxoisoindole-2-sulfonamide
PubChem CID139483510
Molecular FormulaC22H21FN2O5S
Molecular Weight444.48 g/mol
Exact Mass444.12
IUPAC NameN-[cyclopropyl-[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-1,3-dioxoisoindole-2-sulfonamide
SMILESO=C1c2ccccc2C(=O)N1S(=O)(=O)NC(c1ccc(F)c(OCC2CC2)c1)C1CC1
InChIInChI=1S/C22H21FN2O5S/c23-18-10-9-15(11-19(18)30-12-13-5-6-13)20(14-7-8-14)24-31(28,29)25-21(26)16-3-1-2-4-17(16)22(25)27/h1-4,9-11,13-14,20,24H,5-8,12H2
InChIKeyKZNIPGKFTYIOQA-UHFFFAOYSA-N
XLogP3.20
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(R)-cyclopropyl-[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-5-(2-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide
CID 155370263
N-[[3-(cyclopropylmethoxy)-4-fluorophenyl]-(oxetan-3-yl)methyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
CID 142360664
N-[(R)-[3-(cyclopropylmethoxy)-4-fluorophenyl]-(1-methylazetidin-3-yl)methyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
CID 155370104
N-[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-4-(methylamino)butane-1-sulfonamide
CID 146228258
1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylethanamine
CID 142360265
5-(1,3-dioxoisoindol-2-yl)-N-[(1R)-1-[4-fluoro-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]ethyl]pentane-1-sulfonamide
CID 134543936
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 146352863
(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N,2-dimethylpropan-1-amine
CID 142399901
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide
CID 146353456
(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethane-1,2-diol
CID 70910103
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(1,3-dioxoisoindol-5-yl)propane-1-sulfonamide
CID 146228283
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]but-3-ene-1-sulfonamide
CID 135207313

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-1,3-dioxoisoindole-2-sulfonamide?
The IUPAC name of N-[cyclopropyl-[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-1,3-dioxoisoindole-2-sulfonamide (CID 139483510) is N-[cyclopropyl-[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-1,3-dioxoisoindole-2-sulfonamide.
What is the SMILES notation for N-[cyclopropyl-[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-1,3-dioxoisoindole-2-sulfonamide?
The canonical SMILES for N-[cyclopropyl-[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-1,3-dioxoisoindole-2-sulfonamide is O=C1c2ccccc2C(=O)N1S(=O)(=O)NC(c1ccc(F)c(OCC2CC2)c1)C1CC1.
What is the InChIKey of N-[cyclopropyl-[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-1,3-dioxoisoindole-2-sulfonamide?
The InChIKey is KZNIPGKFTYIOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O5S/c23-18-10-9-15(11-19(18)30-12-13-5-6-13)20(14-7-8-14)24-31(28,29)25-21(26)16-3-1-2-4-17(16)22(25)27/h1-4,9-11,13-14,20,24H,5-8,12H2.
What are the key properties of N-[cyclopropyl-[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-1,3-dioxoisoindole-2-sulfonamide?
N-[cyclopropyl-[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-1,3-dioxoisoindole-2-sulfonamide has a molecular weight of 444.48 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-1,3-dioxoisoindole-2-sulfonamide is sourced from PubChem (CID 139483510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).