N-[4-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]butyl]ethanesulfonamide

C26H33ClN4O3S — CID 25256145

IUPACN-[4-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]butyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C26H33ClN4O3S/c1-2-35(33,34)28-15-5-6-16-30-17-7-8-22(30)19-31-26(32)24-10-4-3-9-23(24)25(29-31)18-20-11-13-21(27)14-12-20/h3-4,9-14,22,28H,2,5-8,15-19H2,1H3/t22-/m1/s1
InChIKeyYOJGSGWWEUHPBC-JOCHJYFZSA-N
MW517.10 g/mol
LogP3.82
Rot. Bonds11

About N-[4-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]butyl]ethanesulfonamide

N-[4-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]butyl]ethanesulfonamide (PubChem CID 25256145) has the molecular formula C26H33ClN4O3S and a molecular weight of 517.10 g/mol. Its IUPAC name is N-[4-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]butyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]butyl]ethanesulfonamide
PubChem CID25256145
Molecular FormulaC26H33ClN4O3S
Molecular Weight517.10 g/mol
Exact Mass516.20
IUPAC NameN-[4-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]butyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C26H33ClN4O3S/c1-2-35(33,34)28-15-5-6-16-30-17-7-8-22(30)19-31-26(32)24-10-4-3-9-23(24)25(29-31)18-20-11-13-21(27)14-12-20/h3-4,9-14,22,28H,2,5-8,15-19H2,1H3/t22-/m1/s1
InChIKeyYOJGSGWWEUHPBC-JOCHJYFZSA-N
XLogP3.82
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.10
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]butyl]ethanesulfonamide?
The IUPAC name of N-[4-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]butyl]ethanesulfonamide (CID 25256145) is N-[4-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]butyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]butyl]ethanesulfonamide?
The canonical SMILES for N-[4-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]butyl]ethanesulfonamide is CCS(=O)(=O)NCCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.
What is the InChIKey of N-[4-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]butyl]ethanesulfonamide?
The InChIKey is YOJGSGWWEUHPBC-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H33ClN4O3S/c1-2-35(33,34)28-15-5-6-16-30-17-7-8-22(30)19-31-26(32)24-10-4-3-9-23(24)25(29-31)18-20-11-13-21(27)14-12-20/h3-4,9-14,22,28H,2,5-8,15-19H2,1H3/t22-/m1/s1.
What are the key properties of N-[4-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]butyl]ethanesulfonamide?
N-[4-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]butyl]ethanesulfonamide has a molecular weight of 517.10 g/mol, XLogP of 3.82, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]butyl]ethanesulfonamide is sourced from PubChem (CID 25256145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).