5-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one

C23H29N5O5S — CID 2973277

IUPAC5-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)cc21
InChIInChI=1S/C23H29N5O5S/c1-23(2,3)16-6-8-17(9-7-16)34(32,33)27-12-10-26(11-13-27)20-14-18-19(15-21(20)28(30)31)25(5)22(29)24(18)4/h6-9,14-15H,10-13H2,1-5H3
InChIKeyUZWGJDLCABKUNQ-UHFFFAOYSA-N
MW487.58 g/mol
LogP2.59
Rot. Bonds4

About 5-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one

5-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one (PubChem CID 2973277) has the molecular formula C23H29N5O5S and a molecular weight of 487.58 g/mol. Its IUPAC name is 5-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one
PubChem CID2973277
Molecular FormulaC23H29N5O5S
Molecular Weight487.58 g/mol
Exact Mass487.19
IUPAC Name5-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)cc21
InChIInChI=1S/C23H29N5O5S/c1-23(2,3)16-6-8-17(9-7-16)34(32,33)27-12-10-26(11-13-27)20-14-18-19(15-21(20)28(30)31)25(5)22(29)24(18)4/h6-9,14-15H,10-13H2,1-5H3
InChIKeyUZWGJDLCABKUNQ-UHFFFAOYSA-N
XLogP2.59
TPSA110.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 52.59
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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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one?
The IUPAC name of 5-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one (CID 2973277) is 5-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one.
What is the SMILES notation for 5-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one?
The canonical SMILES for 5-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one is Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)cc21.
What is the InChIKey of 5-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one?
The InChIKey is UZWGJDLCABKUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O5S/c1-23(2,3)16-6-8-17(9-7-16)34(32,33)27-12-10-26(11-13-27)20-14-18-19(15-21(20)28(30)31)25(5)22(29)24(18)4/h6-9,14-15H,10-13H2,1-5H3.
What are the key properties of 5-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one?
5-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one has a molecular weight of 487.58 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one is sourced from PubChem (CID 2973277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).