1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(4-nitrophenyl)sulfonylbenzimidazol-2-one

C26H25N5O7S — CID 42792998

IUPAC1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(4-nitrophenyl)sulfonylbenzimidazol-2-one
SMILESCOc1ccc(N2CCN(C(=O)Cn3c(=O)n(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)c4ccccc43)CC2)cc1
InChIInChI=1S/C26H25N5O7S/c1-38-21-10-6-19(7-11-21)27-14-16-28(17-15-27)25(32)18-29-23-4-2-3-5-24(23)30(26(29)33)39(36,37)22-12-8-20(9-13-22)31(34)35/h2-13H,14-18H2,1H3
InChIKeyYTINYSBUQPBERG-UHFFFAOYSA-N
MW551.58 g/mol
LogP2.31
Rot. Bonds7

About 1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(4-nitrophenyl)sulfonylbenzimidazol-2-one

1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(4-nitrophenyl)sulfonylbenzimidazol-2-one (PubChem CID 42792998) has the molecular formula C26H25N5O7S and a molecular weight of 551.58 g/mol. Its IUPAC name is 1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(4-nitrophenyl)sulfonylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(4-nitrophenyl)sulfonylbenzimidazol-2-one
PubChem CID42792998
Molecular FormulaC26H25N5O7S
Molecular Weight551.58 g/mol
Exact Mass551.15
IUPAC Name1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(4-nitrophenyl)sulfonylbenzimidazol-2-one
SMILESCOc1ccc(N2CCN(C(=O)Cn3c(=O)n(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)c4ccccc43)CC2)cc1
InChIInChI=1S/C26H25N5O7S/c1-38-21-10-6-19(7-11-21)27-14-16-28(17-15-27)25(32)18-29-23-4-2-3-5-24(23)30(26(29)33)39(36,37)22-12-8-20(9-13-22)31(34)35/h2-13H,14-18H2,1H3
InChIKeyYTINYSBUQPBERG-UHFFFAOYSA-N
XLogP2.31
TPSA136.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.58
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-(4-fluorophenyl)sulfonyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one
CID 42792986
1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-propylbenzimidazol-2-one
CID 18089247
2-(4-methoxyphenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2839448
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 2452057
1-(4-bromophenyl)sulfonyl-3-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one
CID 42793045
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
N-[(2S)-butan-2-yl]-2-[3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]acetamide
CID 7296813
10-[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]acridin-9-one
CID 55918166
[(2R,4S)-4-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 40786217
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 31544013
methyl 1-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxylate
CID 46650973
1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 9372643

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(4-nitrophenyl)sulfonylbenzimidazol-2-one?
The IUPAC name of 1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(4-nitrophenyl)sulfonylbenzimidazol-2-one (CID 42792998) is 1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(4-nitrophenyl)sulfonylbenzimidazol-2-one.
What is the SMILES notation for 1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(4-nitrophenyl)sulfonylbenzimidazol-2-one?
The canonical SMILES for 1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(4-nitrophenyl)sulfonylbenzimidazol-2-one is COc1ccc(N2CCN(C(=O)Cn3c(=O)n(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)c4ccccc43)CC2)cc1.
What is the InChIKey of 1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(4-nitrophenyl)sulfonylbenzimidazol-2-one?
The InChIKey is YTINYSBUQPBERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O7S/c1-38-21-10-6-19(7-11-21)27-14-16-28(17-15-27)25(32)18-29-23-4-2-3-5-24(23)30(26(29)33)39(36,37)22-12-8-20(9-13-22)31(34)35/h2-13H,14-18H2,1H3.
What are the key properties of 1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(4-nitrophenyl)sulfonylbenzimidazol-2-one?
1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(4-nitrophenyl)sulfonylbenzimidazol-2-one has a molecular weight of 551.58 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(4-nitrophenyl)sulfonylbenzimidazol-2-one is sourced from PubChem (CID 42792998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).