5-[4-(benzenesulfonyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one

C19H21N5O5S — CID 2956893

IUPAC5-[4-(benzenesulfonyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(S(=O)(=O)c4ccccc4)CC3)cc21
InChIInChI=1S/C19H21N5O5S/c1-20-15-12-17(18(24(26)27)13-16(15)21(2)19(20)25)22-8-10-23(11-9-22)30(28,29)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3
InChIKeyCICNJQWJQRQCRV-UHFFFAOYSA-N
MW431.47 g/mol
LogP1.30
Rot. Bonds4

About 5-[4-(benzenesulfonyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one

5-[4-(benzenesulfonyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one (PubChem CID 2956893) has the molecular formula C19H21N5O5S and a molecular weight of 431.47 g/mol. Its IUPAC name is 5-[4-(benzenesulfonyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[4-(benzenesulfonyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one
PubChem CID2956893
Molecular FormulaC19H21N5O5S
Molecular Weight431.47 g/mol
Exact Mass431.13
IUPAC Name5-[4-(benzenesulfonyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(S(=O)(=O)c4ccccc4)CC3)cc21
InChIInChI=1S/C19H21N5O5S/c1-20-15-12-17(18(24(26)27)13-16(15)21(2)19(20)25)22-8-10-23(11-9-22)30(28,29)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3
InChIKeyCICNJQWJQRQCRV-UHFFFAOYSA-N
XLogP1.30
TPSA110.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 51.30
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-(benzenesulfonyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one?
The IUPAC name of 5-[4-(benzenesulfonyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one (CID 2956893) is 5-[4-(benzenesulfonyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one.
What is the SMILES notation for 5-[4-(benzenesulfonyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one?
The canonical SMILES for 5-[4-(benzenesulfonyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one is Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(S(=O)(=O)c4ccccc4)CC3)cc21.
What is the InChIKey of 5-[4-(benzenesulfonyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one?
The InChIKey is CICNJQWJQRQCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O5S/c1-20-15-12-17(18(24(26)27)13-16(15)21(2)19(20)25)22-8-10-23(11-9-22)30(28,29)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3.
What are the key properties of 5-[4-(benzenesulfonyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one?
5-[4-(benzenesulfonyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one has a molecular weight of 431.47 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzenesulfonyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one is sourced from PubChem (CID 2956893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).