(2R)-1-[1-[4-(2,5-difluorophenyl)phenyl]azetidine-3-carbonyl]-N-ethyl-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide

C27H26F3N3O3S — CID 178151823

IUPAC(2R)-1-[1-[4-(2,5-difluorophenyl)phenyl]azetidine-3-carbonyl]-N-ethyl-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide
SMILESCCNS(=O)(=O)c1cc2c(cc1F)C[C@@H](C)N2C(=O)C1CN(c2ccc(-c3cc(F)ccc3F)cc2)C1
InChIInChI=1S/C27H26F3N3O3S/c1-3-31-37(35,36)26-13-25-18(11-24(26)30)10-16(2)33(25)27(34)19-14-32(15-19)21-7-4-17(5-8-21)22-12-20(28)6-9-23(22)29/h4-9,11-13,16,19,31H,3,10,14-15H2,1-2H3/t16-/m1/s1
InChIKeyLPEUFBTYZZIMBD-MRXNPFEDSA-N
MW529.58 g/mol
LogP4.48
Rot. Bonds6

About (2R)-1-[1-[4-(2,5-difluorophenyl)phenyl]azetidine-3-carbonyl]-N-ethyl-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide

(2R)-1-[1-[4-(2,5-difluorophenyl)phenyl]azetidine-3-carbonyl]-N-ethyl-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide (PubChem CID 178151823) has the molecular formula C27H26F3N3O3S and a molecular weight of 529.58 g/mol. Its IUPAC name is (2R)-1-[1-[4-(2,5-difluorophenyl)phenyl]azetidine-3-carbonyl]-N-ethyl-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide.

Molecular Properties

Compound Name(2R)-1-[1-[4-(2,5-difluorophenyl)phenyl]azetidine-3-carbonyl]-N-ethyl-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide
PubChem CID178151823
Molecular FormulaC27H26F3N3O3S
Molecular Weight529.58 g/mol
Exact Mass529.16
IUPAC Name(2R)-1-[1-[4-(2,5-difluorophenyl)phenyl]azetidine-3-carbonyl]-N-ethyl-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide
SMILESCCNS(=O)(=O)c1cc2c(cc1F)C[C@@H](C)N2C(=O)C1CN(c2ccc(-c3cc(F)ccc3F)cc2)C1
InChIInChI=1S/C27H26F3N3O3S/c1-3-31-37(35,36)26-13-25-18(11-24(26)30)10-16(2)33(25)27(34)19-14-32(15-19)21-7-4-17(5-8-21)22-12-20(28)6-9-23(22)29/h4-9,11-13,16,19,31H,3,10,14-15H2,1-2H3/t16-/m1/s1
InChIKeyLPEUFBTYZZIMBD-MRXNPFEDSA-N
XLogP4.48
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.58
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[1-[4-(2,5-difluorophenyl)phenyl]azetidine-3-carbonyl]-N-ethyl-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide?
The IUPAC name of (2R)-1-[1-[4-(2,5-difluorophenyl)phenyl]azetidine-3-carbonyl]-N-ethyl-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide (CID 178151823) is (2R)-1-[1-[4-(2,5-difluorophenyl)phenyl]azetidine-3-carbonyl]-N-ethyl-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide.
What is the SMILES notation for (2R)-1-[1-[4-(2,5-difluorophenyl)phenyl]azetidine-3-carbonyl]-N-ethyl-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide?
The canonical SMILES for (2R)-1-[1-[4-(2,5-difluorophenyl)phenyl]azetidine-3-carbonyl]-N-ethyl-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide is CCNS(=O)(=O)c1cc2c(cc1F)C[C@@H](C)N2C(=O)C1CN(c2ccc(-c3cc(F)ccc3F)cc2)C1.
What is the InChIKey of (2R)-1-[1-[4-(2,5-difluorophenyl)phenyl]azetidine-3-carbonyl]-N-ethyl-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide?
The InChIKey is LPEUFBTYZZIMBD-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H26F3N3O3S/c1-3-31-37(35,36)26-13-25-18(11-24(26)30)10-16(2)33(25)27(34)19-14-32(15-19)21-7-4-17(5-8-21)22-12-20(28)6-9-23(22)29/h4-9,11-13,16,19,31H,3,10,14-15H2,1-2H3/t16-/m1/s1.
What are the key properties of (2R)-1-[1-[4-(2,5-difluorophenyl)phenyl]azetidine-3-carbonyl]-N-ethyl-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide?
(2R)-1-[1-[4-(2,5-difluorophenyl)phenyl]azetidine-3-carbonyl]-N-ethyl-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide has a molecular weight of 529.58 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[1-[4-(2,5-difluorophenyl)phenyl]azetidine-3-carbonyl]-N-ethyl-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide is sourced from PubChem (CID 178151823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).