3-chloro-N-[3-[3-(3-morpholin-4-ylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide

C33H37ClN6O5S — CID 59292416

IUPAC3-chloro-N-[3-[3-(3-morpholin-4-ylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide
SMILESO=C(c1c(-c2ccccc2)n(-c2cccc(N3CCOCC3)c2)c(=O)n1CCCNS(=O)(=O)c1cccc(Cl)c1)N1CCNCC1
InChIInChI=1S/C33H37ClN6O5S/c34-26-9-4-12-29(23-26)46(43,44)36-13-6-16-39-31(32(41)38-17-14-35-15-18-38)30(25-7-2-1-3-8-25)40(33(39)42)28-11-5-10-27(24-28)37-19-21-45-22-20-37/h1-5,7-12,23-24,35-36H,6,13-22H2
InChIKeyCEKIDDJIKIMXGO-UHFFFAOYSA-N
MW665.22 g/mol
LogP3.21
Rot. Bonds10

About 3-chloro-N-[3-[3-(3-morpholin-4-ylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide

3-chloro-N-[3-[3-(3-morpholin-4-ylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide (PubChem CID 59292416) has the molecular formula C33H37ClN6O5S and a molecular weight of 665.22 g/mol. Its IUPAC name is 3-chloro-N-[3-[3-(3-morpholin-4-ylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[3-[3-(3-morpholin-4-ylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide
PubChem CID59292416
Molecular FormulaC33H37ClN6O5S
Molecular Weight665.22 g/mol
Exact Mass664.22
IUPAC Name3-chloro-N-[3-[3-(3-morpholin-4-ylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide
SMILESO=C(c1c(-c2ccccc2)n(-c2cccc(N3CCOCC3)c2)c(=O)n1CCCNS(=O)(=O)c1cccc(Cl)c1)N1CCNCC1
InChIInChI=1S/C33H37ClN6O5S/c34-26-9-4-12-29(23-26)46(43,44)36-13-6-16-39-31(32(41)38-17-14-35-15-18-38)30(25-7-2-1-3-8-25)40(33(39)42)28-11-5-10-27(24-28)37-19-21-45-22-20-37/h1-5,7-12,23-24,35-36H,6,13-22H2
InChIKeyCEKIDDJIKIMXGO-UHFFFAOYSA-N
XLogP3.21
TPSA117.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.22
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 3-chloro-N-[3-[3-(3-morpholin-4-ylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[3-[3-(3-morpholin-4-ylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide (CID 59292416) is 3-chloro-N-[3-[3-(3-morpholin-4-ylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[3-[3-(3-morpholin-4-ylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[3-[3-(3-morpholin-4-ylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide is O=C(c1c(-c2ccccc2)n(-c2cccc(N3CCOCC3)c2)c(=O)n1CCCNS(=O)(=O)c1cccc(Cl)c1)N1CCNCC1.
What is the InChIKey of 3-chloro-N-[3-[3-(3-morpholin-4-ylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide?
The InChIKey is CEKIDDJIKIMXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN6O5S/c34-26-9-4-12-29(23-26)46(43,44)36-13-6-16-39-31(32(41)38-17-14-35-15-18-38)30(25-7-2-1-3-8-25)40(33(39)42)28-11-5-10-27(24-28)37-19-21-45-22-20-37/h1-5,7-12,23-24,35-36H,6,13-22H2.
What are the key properties of 3-chloro-N-[3-[3-(3-morpholin-4-ylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide?
3-chloro-N-[3-[3-(3-morpholin-4-ylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide has a molecular weight of 665.22 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[3-(3-morpholin-4-ylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 59292416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).