N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)sulfanylbutyl]-3,5-dinitrobenzamide

C27H25N5O5S — CID 45488540

IUPACN-[4-(1-methyl-4,5-diphenylimidazol-2-yl)sulfanylbutyl]-3,5-dinitrobenzamide
SMILESCn1c(SCCCCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H25N5O5S/c1-30-25(20-12-6-3-7-13-20)24(19-10-4-2-5-11-19)29-27(30)38-15-9-8-14-28-26(33)21-16-22(31(34)35)18-23(17-21)32(36)37/h2-7,10-13,16-18H,8-9,14-15H2,1H3,(H,28,33)
InChIKeyNNDUNYYSKZEBPM-UHFFFAOYSA-N
MW531.59 g/mol
LogP5.87
Rot. Bonds11

About N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)sulfanylbutyl]-3,5-dinitrobenzamide

N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)sulfanylbutyl]-3,5-dinitrobenzamide (PubChem CID 45488540) has the molecular formula C27H25N5O5S and a molecular weight of 531.59 g/mol. Its IUPAC name is N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)sulfanylbutyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[4-(1-methyl-4,5-diphenylimidazol-2-yl)sulfanylbutyl]-3,5-dinitrobenzamide
PubChem CID45488540
Molecular FormulaC27H25N5O5S
Molecular Weight531.59 g/mol
Exact Mass531.16
IUPAC NameN-[4-(1-methyl-4,5-diphenylimidazol-2-yl)sulfanylbutyl]-3,5-dinitrobenzamide
SMILESCn1c(SCCCCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H25N5O5S/c1-30-25(20-12-6-3-7-13-20)24(19-10-4-2-5-11-19)29-27(30)38-15-9-8-14-28-26(33)21-16-22(31(34)35)18-23(17-21)32(36)37/h2-7,10-13,16-18H,8-9,14-15H2,1H3,(H,28,33)
InChIKeyNNDUNYYSKZEBPM-UHFFFAOYSA-N
XLogP5.87
TPSA133.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.59
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)sulfanylbutyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)sulfanylbutyl]-3,5-dinitrobenzamide (CID 45488540) is N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)sulfanylbutyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)sulfanylbutyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)sulfanylbutyl]-3,5-dinitrobenzamide is Cn1c(SCCCCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)sulfanylbutyl]-3,5-dinitrobenzamide?
The InChIKey is NNDUNYYSKZEBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O5S/c1-30-25(20-12-6-3-7-13-20)24(19-10-4-2-5-11-19)29-27(30)38-15-9-8-14-28-26(33)21-16-22(31(34)35)18-23(17-21)32(36)37/h2-7,10-13,16-18H,8-9,14-15H2,1H3,(H,28,33).
What are the key properties of N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)sulfanylbutyl]-3,5-dinitrobenzamide?
N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)sulfanylbutyl]-3,5-dinitrobenzamide has a molecular weight of 531.59 g/mol, XLogP of 5.87, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)sulfanylbutyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 45488540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).