3-(cyclopropylmethoxy)-N-[7-[(2,5-dioxopyrrolidin-3-yl)amino]-2-methylheptan-2-yl]-4-fluorobenzenesulfonamide

C22H32FN3O5S — CID 140885285

IUPAC3-(cyclopropylmethoxy)-N-[7-[(2,5-dioxopyrrolidin-3-yl)amino]-2-methylheptan-2-yl]-4-fluorobenzenesulfonamide
SMILESCC(C)(CCCCCNC1CC(=O)NC1=O)NS(=O)(=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C22H32FN3O5S/c1-22(2,10-4-3-5-11-24-18-13-20(27)25-21(18)28)26-32(29,30)16-8-9-17(23)19(12-16)31-14-15-6-7-15/h8-9,12,15,18,24,26H,3-7,10-11,13-14H2,1-2H3,(H,25,27,28)
InChIKeyNTPWPZATYSEWHY-UHFFFAOYSA-N
MW469.58 g/mol
LogP2.24
Rot. Bonds13

About 3-(cyclopropylmethoxy)-N-[7-[(2,5-dioxopyrrolidin-3-yl)amino]-2-methylheptan-2-yl]-4-fluorobenzenesulfonamide

3-(cyclopropylmethoxy)-N-[7-[(2,5-dioxopyrrolidin-3-yl)amino]-2-methylheptan-2-yl]-4-fluorobenzenesulfonamide (PubChem CID 140885285) has the molecular formula C22H32FN3O5S and a molecular weight of 469.58 g/mol. Its IUPAC name is 3-(cyclopropylmethoxy)-N-[7-[(2,5-dioxopyrrolidin-3-yl)amino]-2-methylheptan-2-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-(cyclopropylmethoxy)-N-[7-[(2,5-dioxopyrrolidin-3-yl)amino]-2-methylheptan-2-yl]-4-fluorobenzenesulfonamide
PubChem CID140885285
Molecular FormulaC22H32FN3O5S
Molecular Weight469.58 g/mol
Exact Mass469.20
IUPAC Name3-(cyclopropylmethoxy)-N-[7-[(2,5-dioxopyrrolidin-3-yl)amino]-2-methylheptan-2-yl]-4-fluorobenzenesulfonamide
SMILESCC(C)(CCCCCNC1CC(=O)NC1=O)NS(=O)(=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C22H32FN3O5S/c1-22(2,10-4-3-5-11-24-18-13-20(27)25-21(18)28)26-32(29,30)16-8-9-17(23)19(12-16)31-14-15-6-7-15/h8-9,12,15,18,24,26H,3-7,10-11,13-14H2,1-2H3,(H,25,27,28)
InChIKeyNTPWPZATYSEWHY-UHFFFAOYSA-N
XLogP2.24
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-[(2,6-dioxopiperidin-3-yl)amino]pentane-1-sulfonamide
CID 135378834
3-(cyclopropylmethoxy)-4-fluoro-N-[(E)-2-methyloct-3-en-2-yl]benzenesulfonamide
CID 155206581
3-(cyclopropylmethoxy)-4-fluoro-N-[(2S)-7-(2-hydroxy-5-oxopyrrolidin-3-yl)heptan-2-yl]benzenesulfonamide
CID 135218477
3-[3-[[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1,3-dihydroxypentyl]-methylamino]propylamino]piperidine-2,6-dione
CID 139460464
4-[6-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]hydrazinyl]-6-methylheptyl]piperazine-2,6-dione
CID 142361145
3-[5-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]sulfonylpentyl]piperidine-2,6-dione
CID 147666390
3-(cyclopropylmethoxy)-4-fluoro-N-pent-4-enylbenzenesulfonamide
CID 134542495
3-(cyclopropylmethoxy)-4-fluoro-N-[2-methyl-6-[(2-oxo-1H-pyridin-3-yl)amino]hexan-2-yl]benzenesulfinamide
CID 145227594
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-[(2,5-dioxopyrrolidin-3-yl)methoxy]propane-1-sulfonamide
CID 146426259
3-(cyclopropylmethoxy)-N-[(E)-6-(2,4-dioxo-1,3-diazinan-1-yl)hex-4-enyl]-4-fluorobenzenesulfonamide
CID 134543766
N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]-7,7-dimethyloctane-1-sulfonamide
CID 146352826
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]-4-[(4-hydroxy-2,6-dioxo-1,3-diazinan-5-yl)amino]butane-1-sulfonamide
CID 139460708

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxy)-N-[7-[(2,5-dioxopyrrolidin-3-yl)amino]-2-methylheptan-2-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-(cyclopropylmethoxy)-N-[7-[(2,5-dioxopyrrolidin-3-yl)amino]-2-methylheptan-2-yl]-4-fluorobenzenesulfonamide (CID 140885285) is 3-(cyclopropylmethoxy)-N-[7-[(2,5-dioxopyrrolidin-3-yl)amino]-2-methylheptan-2-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-(cyclopropylmethoxy)-N-[7-[(2,5-dioxopyrrolidin-3-yl)amino]-2-methylheptan-2-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-(cyclopropylmethoxy)-N-[7-[(2,5-dioxopyrrolidin-3-yl)amino]-2-methylheptan-2-yl]-4-fluorobenzenesulfonamide is CC(C)(CCCCCNC1CC(=O)NC1=O)NS(=O)(=O)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of 3-(cyclopropylmethoxy)-N-[7-[(2,5-dioxopyrrolidin-3-yl)amino]-2-methylheptan-2-yl]-4-fluorobenzenesulfonamide?
The InChIKey is NTPWPZATYSEWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN3O5S/c1-22(2,10-4-3-5-11-24-18-13-20(27)25-21(18)28)26-32(29,30)16-8-9-17(23)19(12-16)31-14-15-6-7-15/h8-9,12,15,18,24,26H,3-7,10-11,13-14H2,1-2H3,(H,25,27,28).
What are the key properties of 3-(cyclopropylmethoxy)-N-[7-[(2,5-dioxopyrrolidin-3-yl)amino]-2-methylheptan-2-yl]-4-fluorobenzenesulfonamide?
3-(cyclopropylmethoxy)-N-[7-[(2,5-dioxopyrrolidin-3-yl)amino]-2-methylheptan-2-yl]-4-fluorobenzenesulfonamide has a molecular weight of 469.58 g/mol, XLogP of 2.24, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxy)-N-[7-[(2,5-dioxopyrrolidin-3-yl)amino]-2-methylheptan-2-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 140885285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).