1-ethyl-N,N-dimethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxobenzimidazole-5-sulfonamide

C22H28N6O5S — CID 47024940

IUPAC1-ethyl-N,N-dimethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxobenzimidazole-5-sulfonamide
SMILESCCn1c(=O)n(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C22H28N6O5S/c1-4-26-20-10-9-19(34(32,33)23(2)3)15-21(20)27(22(26)29)16-24-11-13-25(14-12-24)17-5-7-18(8-6-17)28(30)31/h5-10,15H,4,11-14,16H2,1-3H3
InChIKeyIWRGXBLNMZXREY-UHFFFAOYSA-N
MW488.57 g/mol
LogP1.76
Rot. Bonds7

About 1-ethyl-N,N-dimethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxobenzimidazole-5-sulfonamide

1-ethyl-N,N-dimethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxobenzimidazole-5-sulfonamide (PubChem CID 47024940) has the molecular formula C22H28N6O5S and a molecular weight of 488.57 g/mol. Its IUPAC name is 1-ethyl-N,N-dimethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxobenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-ethyl-N,N-dimethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxobenzimidazole-5-sulfonamide
PubChem CID47024940
Molecular FormulaC22H28N6O5S
Molecular Weight488.57 g/mol
Exact Mass488.18
IUPAC Name1-ethyl-N,N-dimethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxobenzimidazole-5-sulfonamide
SMILESCCn1c(=O)n(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C22H28N6O5S/c1-4-26-20-10-9-19(34(32,33)23(2)3)15-21(20)27(22(26)29)16-24-11-13-25(14-12-24)17-5-7-18(8-6-17)28(30)31/h5-10,15H,4,11-14,16H2,1-3H3
InChIKeyIWRGXBLNMZXREY-UHFFFAOYSA-N
XLogP1.76
TPSA113.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-diethyl-2-oxobenzimidazole-5-sulfonyl chloride
CID 82048446
N,N-diethyl-4-(4-nitrophenyl)piperazine-1-sulfonamide
CID 31753109
N,N-diethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
CID 141409024
(5S)-5-ethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-oxazolidin-2-one
CID 59735366
N,N-diethyl-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2988792
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
N,N-dimethyl-6-oxo-1-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyridine-3-sulfonamide
CID 9280616
2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
CID 28913887
1-ethyl-N,N-dimethyl-3-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-2-oxobenzimidazole-5-sulfonamide
CID 47089133
(2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 66710890
1-[(2-chloro-5-nitrophenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838664
1-(1-ethylpiperidin-4-yl)-4-(4-nitrophenyl)piperazine
CID 30983093

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N,N-dimethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxobenzimidazole-5-sulfonamide?
The IUPAC name of 1-ethyl-N,N-dimethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxobenzimidazole-5-sulfonamide (CID 47024940) is 1-ethyl-N,N-dimethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxobenzimidazole-5-sulfonamide.
What is the SMILES notation for 1-ethyl-N,N-dimethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxobenzimidazole-5-sulfonamide?
The canonical SMILES for 1-ethyl-N,N-dimethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxobenzimidazole-5-sulfonamide is CCn1c(=O)n(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 1-ethyl-N,N-dimethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxobenzimidazole-5-sulfonamide?
The InChIKey is IWRGXBLNMZXREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O5S/c1-4-26-20-10-9-19(34(32,33)23(2)3)15-21(20)27(22(26)29)16-24-11-13-25(14-12-24)17-5-7-18(8-6-17)28(30)31/h5-10,15H,4,11-14,16H2,1-3H3.
What are the key properties of 1-ethyl-N,N-dimethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxobenzimidazole-5-sulfonamide?
1-ethyl-N,N-dimethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxobenzimidazole-5-sulfonamide has a molecular weight of 488.57 g/mol, XLogP of 1.76, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N,N-dimethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxobenzimidazole-5-sulfonamide is sourced from PubChem (CID 47024940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).