4-[(4-chloro-3-nitrophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide

C23H28ClN5O5S — CID 11642154

About 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide

4-[(4-chloro-3-nitrophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide (PubChem CID 11642154) has the molecular formula C23H28ClN5O5S and a molecular weight of 522.03 g/mol. Its IUPAC name is 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide.

Molecular Properties

• Compound Name: 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide
• PubChem CID: 11642154
• Molecular Formula: C23H28ClN5O5S
• Molecular Weight: 522.03 g/mol
• Exact Mass: 521.15
• IUPAC Name: 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide
• SMILES: CN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
• InChI: InChI=1S/C23H28ClN5O5S/c1-27(15-11-17-5-7-18(8-6-17)23-25-12-13-26-23)22(30)4-3-14-28(2)35(33,34)19-9-10-20(24)21(16-19)29(31)32/h5-10,16H,3-4,11-15H2,1-2H3,(H,25,26)
• InChIKey: QTZRSFPEKGTTKD-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 125.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.03
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide?

The IUPAC name of 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide (CID 11642154) is 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide.

What is the SMILES notation for 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide?

The canonical SMILES for 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide is CN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.

What is the InChIKey of 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide?

The InChIKey is QTZRSFPEKGTTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O5S/c1-27(15-11-17-5-7-18(8-6-17)23-25-12-13-26-23)22(30)4-3-14-28(2)35(33,34)19-9-10-20(24)21(16-19)29(31)32/h5-10,16H,3-4,11-15H2,1-2H3,(H,25,26).

What are the key properties of 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide?

4-[(4-chloro-3-nitrophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide has a molecular weight of 522.03 g/mol, XLogP of 2.70, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide is sourced from PubChem (CID 11642154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).