N-[3-[4-[4-(1-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]phenyl]ethanesulfonamide

C22H33N5O4S — CID 54150941

IUPACN-[3-[4-[4-(1-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(N2CCN(CCCCn3c(O)c4n(c3=O)CCC4)CC2)c1
InChIInChI=1S/C22H33N5O4S/c1-2-32(30,31)23-18-7-5-8-19(17-18)25-15-13-24(14-16-25)10-3-4-11-27-21(28)20-9-6-12-26(20)22(27)29/h5,7-8,17,23,28H,2-4,6,9-16H2,1H3
InChIKeyOHRUJLACQQIEJZ-UHFFFAOYSA-N
MW463.60 g/mol
LogP1.67
Rot. Bonds9

About N-[3-[4-[4-(1-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]phenyl]ethanesulfonamide

N-[3-[4-[4-(1-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]phenyl]ethanesulfonamide (PubChem CID 54150941) has the molecular formula C22H33N5O4S and a molecular weight of 463.60 g/mol. Its IUPAC name is N-[3-[4-[4-(1-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[4-(1-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]phenyl]ethanesulfonamide
PubChem CID54150941
Molecular FormulaC22H33N5O4S
Molecular Weight463.60 g/mol
Exact Mass463.23
IUPAC NameN-[3-[4-[4-(1-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(N2CCN(CCCCn3c(O)c4n(c3=O)CCC4)CC2)c1
InChIInChI=1S/C22H33N5O4S/c1-2-32(30,31)23-18-7-5-8-19(17-18)25-15-13-24(14-16-25)10-3-4-11-27-21(28)20-9-6-12-26(20)22(27)29/h5,7-8,17,23,28H,2-4,6,9-16H2,1H3
InChIKeyOHRUJLACQQIEJZ-UHFFFAOYSA-N
XLogP1.67
TPSA99.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-[4-[4-(1-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]phenyl]ethanesulfonamide with MolForge

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Related Compounds

4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butanamide
CID 68546178
1-hydroxy-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-one
CID 54503902
N-[3-(4-acetylpiperazin-1-yl)phenyl]propane-1-sulfonamide
CID 110368214
N-[3-(4-ethylpiperazin-1-yl)phenyl]methanesulfonamide
CID 91137331
N-[3-(2-oxopiperidin-1-yl)phenyl]ethanesulfonamide
CID 7636261
N-[3-[4-[4-(dimethylamino)butyl]piperazin-1-yl]phenyl]acetamide
CID 142930531
2-amino-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methylpropanamide
CID 119902978
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]cyclobutanecarboxamide
CID 38440971
5-(ethylsulfonylamino)-2-(4-phenylpiperazin-1-yl)benzoic acid
CID 50766285
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]propane-1-sulfonamide
CID 60580865
N-[3-(4-ethylpiperazin-1-yl)propyl]-3-(propylsulfonylamino)benzamide
CID 55660410
6-fluoro-N-[4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butyl]-2H-chromene-3-carboxamide
CID 59178309

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[4-(1-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[3-[4-[4-(1-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]phenyl]ethanesulfonamide (CID 54150941) is N-[3-[4-[4-(1-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[4-[4-(1-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-[4-[4-(1-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cccc(N2CCN(CCCCn3c(O)c4n(c3=O)CCC4)CC2)c1.
What is the InChIKey of N-[3-[4-[4-(1-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]phenyl]ethanesulfonamide?
The InChIKey is OHRUJLACQQIEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O4S/c1-2-32(30,31)23-18-7-5-8-19(17-18)25-15-13-24(14-16-25)10-3-4-11-27-21(28)20-9-6-12-26(20)22(27)29/h5,7-8,17,23,28H,2-4,6,9-16H2,1H3.
What are the key properties of N-[3-[4-[4-(1-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]phenyl]ethanesulfonamide?
N-[3-[4-[4-(1-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]phenyl]ethanesulfonamide has a molecular weight of 463.60 g/mol, XLogP of 1.67, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[4-(1-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 54150941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).