N-[4-(cyclopropylcarbamoyl)phenyl]sulfonyl-2-methoxybenzamide;3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline

C31H37N5O9S — CID 87494709

About N-[4-(cyclopropylcarbamoyl)phenyl]sulfonyl-2-methoxybenzamide;3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline

N-[4-(cyclopropylcarbamoyl)phenyl]sulfonyl-2-methoxybenzamide;3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline (PubChem CID 87494709) has the molecular formula C31H37N5O9S and a molecular weight of 655.73 g/mol. Its IUPAC name is N-[4-(cyclopropylcarbamoyl)phenyl]sulfonyl-2-methoxybenzamide;3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline.

Molecular Properties

• Compound Name: N-[4-(cyclopropylcarbamoyl)phenyl]sulfonyl-2-methoxybenzamide;3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline
• PubChem CID: 87494709
• Molecular Formula: C31H37N5O9S
• Molecular Weight: 655.73 g/mol
• Exact Mass: 655.23
• IUPAC Name: N-[4-(cyclopropylcarbamoyl)phenyl]sulfonyl-2-methoxybenzamide;3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline
• SMILES: CCC(CC)Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-].COc1ccccc1C(=O)NS(=O)(=O)c1ccc(C(=O)NC2CC2)cc1
• InChI: InChI=1S/C18H18N2O5S.C13H19N3O4/c1-25-16-5-3-2-4-15(16)18(22)20-26(23,24)14-10-6-12(7-11-14)17(21)19-13-8-9-13;1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h2-7,10-11,13H,8-9H2,1H3,(H,19,21)(H,20,22);7,10,14H,5-6H2,1-4H3
• InChIKey: MPMUYUSGXOEXKS-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 199.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.73
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclopropylcarbamoyl)phenyl]sulfonyl-2-methoxybenzamide;3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline?

The IUPAC name of N-[4-(cyclopropylcarbamoyl)phenyl]sulfonyl-2-methoxybenzamide;3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline (CID 87494709) is N-[4-(cyclopropylcarbamoyl)phenyl]sulfonyl-2-methoxybenzamide;3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline.

What is the SMILES notation for N-[4-(cyclopropylcarbamoyl)phenyl]sulfonyl-2-methoxybenzamide;3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline?

The canonical SMILES for N-[4-(cyclopropylcarbamoyl)phenyl]sulfonyl-2-methoxybenzamide;3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline is CCC(CC)Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-].COc1ccccc1C(=O)NS(=O)(=O)c1ccc(C(=O)NC2CC2)cc1.

What is the InChIKey of N-[4-(cyclopropylcarbamoyl)phenyl]sulfonyl-2-methoxybenzamide;3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline?

The InChIKey is MPMUYUSGXOEXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S.C13H19N3O4/c1-25-16-5-3-2-4-15(16)18(22)20-26(23,24)14-10-6-12(7-11-14)17(21)19-13-8-9-13;1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h2-7,10-11,13H,8-9H2,1H3,(H,19,21)(H,20,22);7,10,14H,5-6H2,1-4H3.

What are the key properties of N-[4-(cyclopropylcarbamoyl)phenyl]sulfonyl-2-methoxybenzamide;3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline?

N-[4-(cyclopropylcarbamoyl)phenyl]sulfonyl-2-methoxybenzamide;3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline has a molecular weight of 655.73 g/mol, XLogP of 5.43, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(cyclopropylcarbamoyl)phenyl]sulfonyl-2-methoxybenzamide;3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline is sourced from PubChem (CID 87494709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).