4-[[4-(dimethylamino)naphthalene-1-carbonyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide

C28H35N5O4S — CID 74228168

About 4-[[4-(dimethylamino)naphthalene-1-carbonyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide

4-[[4-(dimethylamino)naphthalene-1-carbonyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide (PubChem CID 74228168) has the molecular formula C28H35N5O4S and a molecular weight of 537.69 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)naphthalene-1-carbonyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-(dimethylamino)naphthalene-1-carbonyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide
• PubChem CID: 74228168
• Molecular Formula: C28H35N5O4S
• Molecular Weight: 537.69 g/mol
• Exact Mass: 537.24
• IUPAC Name: 4-[[4-(dimethylamino)naphthalene-1-carbonyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)NCCNC(=O)C2(NC(=O)c3ccc(N(C)C)c4ccccc34)CCNCC2)cc1
• InChI: InChI=1S/C28H35N5O4S/c1-20-8-10-21(11-9-20)38(36,37)31-19-18-30-27(35)28(14-16-29-17-15-28)32-26(34)24-12-13-25(33(2)3)23-7-5-4-6-22(23)24/h4-13,29,31H,14-19H2,1-3H3,(H,30,35)(H,32,34)
• InChIKey: GVYQSPHRWCSSMM-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 119.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.69
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)naphthalene-1-carbonyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide?

The IUPAC name of 4-[[4-(dimethylamino)naphthalene-1-carbonyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide (CID 74228168) is 4-[[4-(dimethylamino)naphthalene-1-carbonyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide.

What is the SMILES notation for 4-[[4-(dimethylamino)naphthalene-1-carbonyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide?

The canonical SMILES for 4-[[4-(dimethylamino)naphthalene-1-carbonyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide is Cc1ccc(S(=O)(=O)NCCNC(=O)C2(NC(=O)c3ccc(N(C)C)c4ccccc34)CCNCC2)cc1.

What is the InChIKey of 4-[[4-(dimethylamino)naphthalene-1-carbonyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide?

The InChIKey is GVYQSPHRWCSSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4S/c1-20-8-10-21(11-9-20)38(36,37)31-19-18-30-27(35)28(14-16-29-17-15-28)32-26(34)24-12-13-25(33(2)3)23-7-5-4-6-22(23)24/h4-13,29,31H,14-19H2,1-3H3,(H,30,35)(H,32,34).

What are the key properties of 4-[[4-(dimethylamino)naphthalene-1-carbonyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide?

4-[[4-(dimethylamino)naphthalene-1-carbonyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide has a molecular weight of 537.69 g/mol, XLogP of 2.16, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(dimethylamino)naphthalene-1-carbonyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 74228168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).