1,3-dimethyl-5-(4-methylsulfonylpiperazin-1-yl)-6-nitrobenzimidazol-2-one

C14H19N5O5S — CID 2957518

IUPAC1,3-dimethyl-5-(4-methylsulfonylpiperazin-1-yl)-6-nitrobenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(S(C)(=O)=O)CC3)cc21
InChIInChI=1S/C14H19N5O5S/c1-15-10-8-12(17-4-6-18(7-5-17)25(3,23)24)13(19(21)22)9-11(10)16(2)14(15)20/h8-9H,4-7H2,1-3H3
InChIKeyBTNGVUMWLSCRLL-UHFFFAOYSA-N
MW369.40 g/mol
LogP-0.13
Rot. Bonds3

About 1,3-dimethyl-5-(4-methylsulfonylpiperazin-1-yl)-6-nitrobenzimidazol-2-one

1,3-dimethyl-5-(4-methylsulfonylpiperazin-1-yl)-6-nitrobenzimidazol-2-one (PubChem CID 2957518) has the molecular formula C14H19N5O5S and a molecular weight of 369.40 g/mol. Its IUPAC name is 1,3-dimethyl-5-(4-methylsulfonylpiperazin-1-yl)-6-nitrobenzimidazol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-(4-methylsulfonylpiperazin-1-yl)-6-nitrobenzimidazol-2-one
PubChem CID2957518
Molecular FormulaC14H19N5O5S
Molecular Weight369.40 g/mol
Exact Mass369.11
IUPAC Name1,3-dimethyl-5-(4-methylsulfonylpiperazin-1-yl)-6-nitrobenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(S(C)(=O)=O)CC3)cc21
InChIInChI=1S/C14H19N5O5S/c1-15-10-8-12(17-4-6-18(7-5-17)25(3,23)24)13(19(21)22)9-11(10)16(2)14(15)20/h8-9H,4-7H2,1-3H3
InChIKeyBTNGVUMWLSCRLL-UHFFFAOYSA-N
XLogP-0.13
TPSA110.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 5-0.13
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 1,3-dimethyl-5-(4-methylsulfonylpiperazin-1-yl)-6-nitrobenzimidazol-2-one?
The IUPAC name of 1,3-dimethyl-5-(4-methylsulfonylpiperazin-1-yl)-6-nitrobenzimidazol-2-one (CID 2957518) is 1,3-dimethyl-5-(4-methylsulfonylpiperazin-1-yl)-6-nitrobenzimidazol-2-one.
What is the SMILES notation for 1,3-dimethyl-5-(4-methylsulfonylpiperazin-1-yl)-6-nitrobenzimidazol-2-one?
The canonical SMILES for 1,3-dimethyl-5-(4-methylsulfonylpiperazin-1-yl)-6-nitrobenzimidazol-2-one is Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(S(C)(=O)=O)CC3)cc21.
What is the InChIKey of 1,3-dimethyl-5-(4-methylsulfonylpiperazin-1-yl)-6-nitrobenzimidazol-2-one?
The InChIKey is BTNGVUMWLSCRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O5S/c1-15-10-8-12(17-4-6-18(7-5-17)25(3,23)24)13(19(21)22)9-11(10)16(2)14(15)20/h8-9H,4-7H2,1-3H3.
What are the key properties of 1,3-dimethyl-5-(4-methylsulfonylpiperazin-1-yl)-6-nitrobenzimidazol-2-one?
1,3-dimethyl-5-(4-methylsulfonylpiperazin-1-yl)-6-nitrobenzimidazol-2-one has a molecular weight of 369.40 g/mol, XLogP of -0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(4-methylsulfonylpiperazin-1-yl)-6-nitrobenzimidazol-2-one is sourced from PubChem (CID 2957518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).