propan-2-yl N-[[7-[[4-(cyclopropylmethoxy)benzoyl]amino]-8-methylquinolin-3-yl]methyl]-N-(2-nitrophenyl)sulfonylcarbamate

C32H32N4O8S — CID 70821766

About propan-2-yl N-[[7-[[4-(cyclopropylmethoxy)benzoyl]amino]-8-methylquinolin-3-yl]methyl]-N-(2-nitrophenyl)sulfonylcarbamate

propan-2-yl N-[[7-[[4-(cyclopropylmethoxy)benzoyl]amino]-8-methylquinolin-3-yl]methyl]-N-(2-nitrophenyl)sulfonylcarbamate (PubChem CID 70821766) has the molecular formula C32H32N4O8S and a molecular weight of 632.70 g/mol. Its IUPAC name is propan-2-yl N-[[7-[[4-(cyclopropylmethoxy)benzoyl]amino]-8-methylquinolin-3-yl]methyl]-N-(2-nitrophenyl)sulfonylcarbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[[7-[[4-(cyclopropylmethoxy)benzoyl]amino]-8-methylquinolin-3-yl]methyl]-N-(2-nitrophenyl)sulfonylcarbamate
• PubChem CID: 70821766
• Molecular Formula: C32H32N4O8S
• Molecular Weight: 632.70 g/mol
• Exact Mass: 632.19
• IUPAC Name: propan-2-yl N-[[7-[[4-(cyclopropylmethoxy)benzoyl]amino]-8-methylquinolin-3-yl]methyl]-N-(2-nitrophenyl)sulfonylcarbamate
• SMILES: Cc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc(CN(C(=O)OC(C)C)S(=O)(=O)c3ccccc3[N+](=O)[O-])cnc12
• InChI: InChI=1S/C32H32N4O8S/c1-20(2)44-32(38)35(45(41,42)29-7-5-4-6-28(29)36(39)40)18-23-16-25-12-15-27(21(3)30(25)33-17-23)34-31(37)24-10-13-26(14-11-24)43-19-22-8-9-22/h4-7,10-17,20,22H,8-9,18-19H2,1-3H3,(H,34,37)
• InChIKey: SSSGPZVMYKDCOW-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 158.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.70
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 propan-2-yl N-[[7-[[4-(cyclopropylmethoxy)benzoyl]amino]-8-methylquinolin-3-yl]methyl]-N-(2-nitrophenyl)sulfonylcarbamate?

The IUPAC name of propan-2-yl N-[[7-[[4-(cyclopropylmethoxy)benzoyl]amino]-8-methylquinolin-3-yl]methyl]-N-(2-nitrophenyl)sulfonylcarbamate (CID 70821766) is propan-2-yl N-[[7-[[4-(cyclopropylmethoxy)benzoyl]amino]-8-methylquinolin-3-yl]methyl]-N-(2-nitrophenyl)sulfonylcarbamate.

What is the SMILES notation for propan-2-yl N-[[7-[[4-(cyclopropylmethoxy)benzoyl]amino]-8-methylquinolin-3-yl]methyl]-N-(2-nitrophenyl)sulfonylcarbamate?

The canonical SMILES for propan-2-yl N-[[7-[[4-(cyclopropylmethoxy)benzoyl]amino]-8-methylquinolin-3-yl]methyl]-N-(2-nitrophenyl)sulfonylcarbamate is Cc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc(CN(C(=O)OC(C)C)S(=O)(=O)c3ccccc3[N+](=O)[O-])cnc12.

What is the InChIKey of propan-2-yl N-[[7-[[4-(cyclopropylmethoxy)benzoyl]amino]-8-methylquinolin-3-yl]methyl]-N-(2-nitrophenyl)sulfonylcarbamate?

The InChIKey is SSSGPZVMYKDCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O8S/c1-20(2)44-32(38)35(45(41,42)29-7-5-4-6-28(29)36(39)40)18-23-16-25-12-15-27(21(3)30(25)33-17-23)34-31(37)24-10-13-26(14-11-24)43-19-22-8-9-22/h4-7,10-17,20,22H,8-9,18-19H2,1-3H3,(H,34,37).

What are the key properties of propan-2-yl N-[[7-[[4-(cyclopropylmethoxy)benzoyl]amino]-8-methylquinolin-3-yl]methyl]-N-(2-nitrophenyl)sulfonylcarbamate?

propan-2-yl N-[[7-[[4-(cyclopropylmethoxy)benzoyl]amino]-8-methylquinolin-3-yl]methyl]-N-(2-nitrophenyl)sulfonylcarbamate has a molecular weight of 632.70 g/mol, XLogP of 6.23, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[[7-[[4-(cyclopropylmethoxy)benzoyl]amino]-8-methylquinolin-3-yl]methyl]-N-(2-nitrophenyl)sulfonylcarbamate is sourced from PubChem (CID 70821766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).