N-[4-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]butyl]-4-propan-2-ylbenzenesulfonamide

C25H34N4O4S — CID 66801584

IUPACN-[4-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]butyl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)NCCCCN2CCN(c3cccc4c3OCC(=O)N4)CC2)cc1
InChIInChI=1S/C25H34N4O4S/c1-19(2)20-8-10-21(11-9-20)34(31,32)26-12-3-4-13-28-14-16-29(17-15-28)23-7-5-6-22-25(23)33-18-24(30)27-22/h5-11,19,26H,3-4,12-18H2,1-2H3,(H,27,30)
InChIKeyHVUITNWLASRVEO-UHFFFAOYSA-N
MW486.64 g/mol
LogP3.02
Rot. Bonds9

About N-[4-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]butyl]-4-propan-2-ylbenzenesulfonamide

N-[4-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]butyl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 66801584) has the molecular formula C25H34N4O4S and a molecular weight of 486.64 g/mol. Its IUPAC name is N-[4-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]butyl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]butyl]-4-propan-2-ylbenzenesulfonamide
PubChem CID66801584
Molecular FormulaC25H34N4O4S
Molecular Weight486.64 g/mol
Exact Mass486.23
IUPAC NameN-[4-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]butyl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)NCCCCN2CCN(c3cccc4c3OCC(=O)N4)CC2)cc1
InChIInChI=1S/C25H34N4O4S/c1-19(2)20-8-10-21(11-9-20)34(31,32)26-12-3-4-13-28-14-16-29(17-15-28)23-7-5-6-22-25(23)33-18-24(30)27-22/h5-11,19,26H,3-4,12-18H2,1-2H3,(H,27,30)
InChIKeyHVUITNWLASRVEO-UHFFFAOYSA-N
XLogP3.02
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-N-[3-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide
CID 66801175
5-chloro-N-[4-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide
CID 66801475
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-propan-2-ylbenzenesulfonamide
CID 42389029
N-[2-(4-methylpiperazin-1-yl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 59135295
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
CID 68967870
N-[3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide
CID 66801179
N-[4-[4-(2-oxo-3H-1,3-benzoxazol-4-yl)piperazin-1-yl]butyl]-4-(trifluoromethyl)benzenesulfonamide
CID 66801077
8-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one
CID 110664148
3-oxo-N-[2-(4-propan-2-ylphenyl)ethyl]-4H-1,4-benzoxazine-6-sulfonamide
CID 17482231
N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 47812632
4-propan-2-yl-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 71079087
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-propan-2-ylbenzenesulfonamide
CID 42267599

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]butyl]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[4-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]butyl]-4-propan-2-ylbenzenesulfonamide (CID 66801584) is N-[4-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]butyl]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[4-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]butyl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[4-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]butyl]-4-propan-2-ylbenzenesulfonamide is CC(C)c1ccc(S(=O)(=O)NCCCCN2CCN(c3cccc4c3OCC(=O)N4)CC2)cc1.
What is the InChIKey of N-[4-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]butyl]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is HVUITNWLASRVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4S/c1-19(2)20-8-10-21(11-9-20)34(31,32)26-12-3-4-13-28-14-16-29(17-15-28)23-7-5-6-22-25(23)33-18-24(30)27-22/h5-11,19,26H,3-4,12-18H2,1-2H3,(H,27,30).
What are the key properties of N-[4-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]butyl]-4-propan-2-ylbenzenesulfonamide?
N-[4-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]butyl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 486.64 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]butyl]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 66801584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).