4-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide

C22H31N5O6S — CID 24585868

IUPAC4-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCN(C(=O)CCc3c(C)noc3C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H31N5O6S/c1-5-26(6-2)34(31,32)18-7-9-20(21(15-18)27(29)30)24-11-13-25(14-12-24)22(28)10-8-19-16(3)23-33-17(19)4/h7,9,15H,5-6,8,10-14H2,1-4H3
InChIKeyUSNMNPLNORGUHW-UHFFFAOYSA-N
MW493.59 g/mol
LogP2.51
Rot. Bonds9

About 4-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide

4-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide (PubChem CID 24585868) has the molecular formula C22H31N5O6S and a molecular weight of 493.59 g/mol. Its IUPAC name is 4-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
PubChem CID24585868
Molecular FormulaC22H31N5O6S
Molecular Weight493.59 g/mol
Exact Mass493.20
IUPAC Name4-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCN(C(=O)CCc3c(C)noc3C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H31N5O6S/c1-5-26(6-2)34(31,32)18-7-9-20(21(15-18)27(29)30)24-11-13-25(14-12-24)22(28)10-8-19-16(3)23-33-17(19)4/h7,9,15H,5-6,8,10-14H2,1-4H3
InChIKeyUSNMNPLNORGUHW-UHFFFAOYSA-N
XLogP2.51
TPSA130.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazine-1-carboxylate
CID 46797953
N,N-diethyl-4-[3-[4-(2-nitrophenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 27825980
N,N-diethyl-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 24525906
N,N-diethyl-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 24545988
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 8638751
N,N-diethyl-4-[4-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 24546014
N,N-diethyl-4-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 24546009
2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-methylacetamide
CID 55354108
N,N-diethyl-4-(4-ethylpiperazin-4-ium-1-yl)-3-nitrobenzenesulfonamide
CID 7761235
1-[4-[2-nitro-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]butan-1-one
CID 56737384
N,N-diethyl-4-[4-(5-methyl-1H-indole-2-carbonyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 36709619
4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26943074

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide (CID 24585868) is 4-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(N2CCN(C(=O)CCc3c(C)noc3C)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The InChIKey is USNMNPLNORGUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O6S/c1-5-26(6-2)34(31,32)18-7-9-20(21(15-18)27(29)30)24-11-13-25(14-12-24)22(28)10-8-19-16(3)23-33-17(19)4/h7,9,15H,5-6,8,10-14H2,1-4H3.
What are the key properties of 4-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide?
4-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide has a molecular weight of 493.59 g/mol, XLogP of 2.51, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 24585868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).