N-[9-[(3-fluoro-2-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanesulfonamide

C20H29FN2O3S — CID 131650057

IUPACN-[9-[(3-fluoro-2-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanesulfonamide
SMILESCc1c(F)cccc1CN1CCC2(CC1)CC(NS(=O)(=O)C1CC1)CCO2
InChIInChI=1S/C20H29FN2O3S/c1-15-16(3-2-4-19(15)21)14-23-10-8-20(9-11-23)13-17(7-12-26-20)22-27(24,25)18-5-6-18/h2-4,17-18,22H,5-14H2,1H3
InChIKeyYHZGXJYLPOLFTK-UHFFFAOYSA-N
MW396.53 g/mol
LogP2.73
Rot. Bonds5

About N-[9-[(3-fluoro-2-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanesulfonamide

N-[9-[(3-fluoro-2-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanesulfonamide (PubChem CID 131650057) has the molecular formula C20H29FN2O3S and a molecular weight of 396.53 g/mol. Its IUPAC name is N-[9-[(3-fluoro-2-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[9-[(3-fluoro-2-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanesulfonamide
PubChem CID131650057
Molecular FormulaC20H29FN2O3S
Molecular Weight396.53 g/mol
Exact Mass396.19
IUPAC NameN-[9-[(3-fluoro-2-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanesulfonamide
SMILESCc1c(F)cccc1CN1CCC2(CC1)CC(NS(=O)(=O)C1CC1)CCO2
InChIInChI=1S/C20H29FN2O3S/c1-15-16(3-2-4-19(15)21)14-23-10-8-20(9-11-23)13-17(7-12-26-20)22-27(24,25)18-5-6-18/h2-4,17-18,22H,5-14H2,1H3
InChIKeyYHZGXJYLPOLFTK-UHFFFAOYSA-N
XLogP2.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(3-fluoro-2-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanesulfonamide?
The IUPAC name of N-[9-[(3-fluoro-2-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanesulfonamide (CID 131650057) is N-[9-[(3-fluoro-2-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanesulfonamide.
What is the SMILES notation for N-[9-[(3-fluoro-2-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanesulfonamide?
The canonical SMILES for N-[9-[(3-fluoro-2-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanesulfonamide is Cc1c(F)cccc1CN1CCC2(CC1)CC(NS(=O)(=O)C1CC1)CCO2.
What is the InChIKey of N-[9-[(3-fluoro-2-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanesulfonamide?
The InChIKey is YHZGXJYLPOLFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O3S/c1-15-16(3-2-4-19(15)21)14-23-10-8-20(9-11-23)13-17(7-12-26-20)22-27(24,25)18-5-6-18/h2-4,17-18,22H,5-14H2,1H3.
What are the key properties of N-[9-[(3-fluoro-2-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanesulfonamide?
N-[9-[(3-fluoro-2-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanesulfonamide has a molecular weight of 396.53 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(3-fluoro-2-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanesulfonamide is sourced from PubChem (CID 131650057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).