N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

C17H18FN3O3S — CID 20963883

IUPACN-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)NCc1cccn1Cc1cccc(F)c1
InChIInChI=1S/C17H18FN3O3S/c1-12-17(13(2)24-20-12)25(22,23)19-10-16-7-4-8-21(16)11-14-5-3-6-15(18)9-14/h3-9,19H,10-11H2,1-2H3
InChIKeyFVPWAINFQDGNIO-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.76
Rot. Bonds6

About N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 20963883) has the molecular formula C17H18FN3O3S and a molecular weight of 363.41 g/mol. Its IUPAC name is N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
PubChem CID20963883
Molecular FormulaC17H18FN3O3S
Molecular Weight363.41 g/mol
Exact Mass363.11
IUPAC NameN-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)NCc1cccn1Cc1cccc(F)c1
InChIInChI=1S/C17H18FN3O3S/c1-12-17(13(2)24-20-12)25(22,23)19-10-16-7-4-8-21(16)11-14-5-3-6-15(18)9-14/h3-9,19H,10-11H2,1-2H3
InChIKeyFVPWAINFQDGNIO-UHFFFAOYSA-N
XLogP2.76
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 20963883) is N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)NCc1cccn1Cc1cccc(F)c1.
What is the InChIKey of N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The InChIKey is FVPWAINFQDGNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3S/c1-12-17(13(2)24-20-12)25(22,23)19-10-16-7-4-8-21(16)11-14-5-3-6-15(18)9-14/h3-9,19H,10-11H2,1-2H3.
What are the key properties of N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 363.41 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 20963883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).