N-cyclopropyl-N-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyridine-3-sulfonamide

C23H23F2N3O4S — CID 55603348

IUPACN-cyclopropyl-N-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyridine-3-sulfonamide
SMILESCc1cc(C(=O)CN(C2CC2)S(=O)(=O)c2cccnc2)c(C)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C23H23F2N3O4S/c1-15-12-21(16(2)28(15)18-7-9-19(10-8-18)32-23(24)25)22(29)14-27(17-5-6-17)33(30,31)20-4-3-11-26-13-20/h3-4,7-13,17,23H,5-6,14H2,1-2H3
InChIKeyLZOAFSPEWKYLCN-UHFFFAOYSA-N
MW475.52 g/mol
LogP4.13
Rot. Bonds9

About N-cyclopropyl-N-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyridine-3-sulfonamide

N-cyclopropyl-N-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyridine-3-sulfonamide (PubChem CID 55603348) has the molecular formula C23H23F2N3O4S and a molecular weight of 475.52 g/mol. Its IUPAC name is N-cyclopropyl-N-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyridine-3-sulfonamide
PubChem CID55603348
Molecular FormulaC23H23F2N3O4S
Molecular Weight475.52 g/mol
Exact Mass475.14
IUPAC NameN-cyclopropyl-N-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyridine-3-sulfonamide
SMILESCc1cc(C(=O)CN(C2CC2)S(=O)(=O)c2cccnc2)c(C)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C23H23F2N3O4S/c1-15-12-21(16(2)28(15)18-7-9-19(10-8-18)32-23(24)25)22(29)14-27(17-5-6-17)33(30,31)20-4-3-11-26-13-20/h3-4,7-13,17,23H,5-6,14H2,1-2H3
InChIKeyLZOAFSPEWKYLCN-UHFFFAOYSA-N
XLogP4.13
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyridine-3-sulfonamide?
The IUPAC name of N-cyclopropyl-N-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyridine-3-sulfonamide (CID 55603348) is N-cyclopropyl-N-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-cyclopropyl-N-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyridine-3-sulfonamide?
The canonical SMILES for N-cyclopropyl-N-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyridine-3-sulfonamide is Cc1cc(C(=O)CN(C2CC2)S(=O)(=O)c2cccnc2)c(C)n1-c1ccc(OC(F)F)cc1.
What is the InChIKey of N-cyclopropyl-N-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyridine-3-sulfonamide?
The InChIKey is LZOAFSPEWKYLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O4S/c1-15-12-21(16(2)28(15)18-7-9-19(10-8-18)32-23(24)25)22(29)14-27(17-5-6-17)33(30,31)20-4-3-11-26-13-20/h3-4,7-13,17,23H,5-6,14H2,1-2H3.
What are the key properties of N-cyclopropyl-N-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyridine-3-sulfonamide?
N-cyclopropyl-N-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyridine-3-sulfonamide has a molecular weight of 475.52 g/mol, XLogP of 4.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyridine-3-sulfonamide is sourced from PubChem (CID 55603348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).