4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzamide

C25H33FN2O5S — CID 72546153

IUPAC4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)N1CC[C@H](O)C1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C25H33FN2O5S/c26-22-9-23(33-14-25-10-15-5-16(11-25)7-17(6-15)12-25)20(18-1-2-18)8-21(22)24(30)27-34(31,32)28-4-3-19(29)13-28/h8-9,15-19,29H,1-7,10-14H2,(H,27,30)/t15?,16?,17?,19-,25?/m0/s1
InChIKeyIMUKSSQOUCDNFP-JWDGYQHVSA-N
MW492.61 g/mol
LogP3.34
Rot. Bonds7

About 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzamide

4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzamide (PubChem CID 72546153) has the molecular formula C25H33FN2O5S and a molecular weight of 492.61 g/mol. Its IUPAC name is 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound Name4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzamide
PubChem CID72546153
Molecular FormulaC25H33FN2O5S
Molecular Weight492.61 g/mol
Exact Mass492.21
IUPAC Name4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)N1CC[C@H](O)C1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C25H33FN2O5S/c26-22-9-23(33-14-25-10-15-5-16(11-25)7-17(6-15)12-25)20(18-1-2-18)8-21(22)24(30)27-34(31,32)28-4-3-19(29)13-28/h8-9,15-19,29H,1-7,10-14H2,(H,27,30)/t15?,16?,17?,19-,25?/m0/s1
InChIKeyIMUKSSQOUCDNFP-JWDGYQHVSA-N
XLogP3.34
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzamide?
The IUPAC name of 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzamide (CID 72546153) is 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzamide?
The canonical SMILES for 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzamide is O=C(NS(=O)(=O)N1CC[C@H](O)C1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzamide?
The InChIKey is IMUKSSQOUCDNFP-JWDGYQHVSA-N. The full InChI is InChI=1S/C25H33FN2O5S/c26-22-9-23(33-14-25-10-15-5-16(11-25)7-17(6-15)12-25)20(18-1-2-18)8-21(22)24(30)27-34(31,32)28-4-3-19(29)13-28/h8-9,15-19,29H,1-7,10-14H2,(H,27,30)/t15?,16?,17?,19-,25?/m0/s1.
What are the key properties of 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzamide?
4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzamide has a molecular weight of 492.61 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 72546153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).