2-cyclopropyl-1-methyl-N-(4-methylsulfonyl-2-nitrophenyl)benzimidazol-5-amine

C18H18N4O4S — CID 133406692

IUPAC2-cyclopropyl-1-methyl-N-(4-methylsulfonyl-2-nitrophenyl)benzimidazol-5-amine
SMILESCn1c(C2CC2)nc2cc(Nc3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])ccc21
InChIInChI=1S/C18H18N4O4S/c1-21-16-8-5-12(9-15(16)20-18(21)11-3-4-11)19-14-7-6-13(27(2,25)26)10-17(14)22(23)24/h5-11,19H,3-4H2,1-2H3
InChIKeyWRMJVDZMJYCLGD-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.51
Rot. Bonds5

About 2-cyclopropyl-1-methyl-N-(4-methylsulfonyl-2-nitrophenyl)benzimidazol-5-amine

2-cyclopropyl-1-methyl-N-(4-methylsulfonyl-2-nitrophenyl)benzimidazol-5-amine (PubChem CID 133406692) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is 2-cyclopropyl-1-methyl-N-(4-methylsulfonyl-2-nitrophenyl)benzimidazol-5-amine.

Molecular Properties

Compound Name2-cyclopropyl-1-methyl-N-(4-methylsulfonyl-2-nitrophenyl)benzimidazol-5-amine
PubChem CID133406692
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name2-cyclopropyl-1-methyl-N-(4-methylsulfonyl-2-nitrophenyl)benzimidazol-5-amine
SMILESCn1c(C2CC2)nc2cc(Nc3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])ccc21
InChIInChI=1S/C18H18N4O4S/c1-21-16-8-5-12(9-15(16)20-18(21)11-3-4-11)19-14-7-6-13(27(2,25)26)10-17(14)22(23)24/h5-11,19H,3-4H2,1-2H3
InChIKeyWRMJVDZMJYCLGD-UHFFFAOYSA-N
XLogP3.51
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-cyclopropyl-1-methyl-N-(4-methylsulfonyl-2-nitrophenyl)benzimidazol-5-amine?
The IUPAC name of 2-cyclopropyl-1-methyl-N-(4-methylsulfonyl-2-nitrophenyl)benzimidazol-5-amine (CID 133406692) is 2-cyclopropyl-1-methyl-N-(4-methylsulfonyl-2-nitrophenyl)benzimidazol-5-amine.
What is the SMILES notation for 2-cyclopropyl-1-methyl-N-(4-methylsulfonyl-2-nitrophenyl)benzimidazol-5-amine?
The canonical SMILES for 2-cyclopropyl-1-methyl-N-(4-methylsulfonyl-2-nitrophenyl)benzimidazol-5-amine is Cn1c(C2CC2)nc2cc(Nc3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])ccc21.
What is the InChIKey of 2-cyclopropyl-1-methyl-N-(4-methylsulfonyl-2-nitrophenyl)benzimidazol-5-amine?
The InChIKey is WRMJVDZMJYCLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-21-16-8-5-12(9-15(16)20-18(21)11-3-4-11)19-14-7-6-13(27(2,25)26)10-17(14)22(23)24/h5-11,19H,3-4H2,1-2H3.
What are the key properties of 2-cyclopropyl-1-methyl-N-(4-methylsulfonyl-2-nitrophenyl)benzimidazol-5-amine?
2-cyclopropyl-1-methyl-N-(4-methylsulfonyl-2-nitrophenyl)benzimidazol-5-amine has a molecular weight of 386.43 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-methyl-N-(4-methylsulfonyl-2-nitrophenyl)benzimidazol-5-amine is sourced from PubChem (CID 133406692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).