tert-butyl N-[[5-[(3,4-dimethoxyphenyl)sulfonylamino]-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate

C28H37N5O9S2 — CID 59028858

IUPACtert-butyl N-[[5-[(3,4-dimethoxyphenyl)sulfonylamino]-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate
SMILESCOc1ccc(S(=O)(=O)NC(CCCCNS(=O)(=O)NC(=O)OC(C)(C)C)C(=O)Nc2cccc3cccnc23)cc1OC
InChIInChI=1S/C28H37N5O9S2/c1-28(2,3)42-27(35)33-44(38,39)30-17-7-6-12-22(26(34)31-21-13-8-10-19-11-9-16-29-25(19)21)32-43(36,37)20-14-15-23(40-4)24(18-20)41-5/h8-11,13-16,18,22,30,32H,6-7,12,17H2,1-5H3,(H,31,34)(H,33,35)
InChIKeyXPOBBUJIKWVNPX-UHFFFAOYSA-N
MW651.76 g/mol
LogP3.07
Rot. Bonds14

About tert-butyl N-[[5-[(3,4-dimethoxyphenyl)sulfonylamino]-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate

tert-butyl N-[[5-[(3,4-dimethoxyphenyl)sulfonylamino]-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate (PubChem CID 59028858) has the molecular formula C28H37N5O9S2 and a molecular weight of 651.76 g/mol. Its IUPAC name is tert-butyl N-[[5-[(3,4-dimethoxyphenyl)sulfonylamino]-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[(3,4-dimethoxyphenyl)sulfonylamino]-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate
PubChem CID59028858
Molecular FormulaC28H37N5O9S2
Molecular Weight651.76 g/mol
Exact Mass651.20
IUPAC Nametert-butyl N-[[5-[(3,4-dimethoxyphenyl)sulfonylamino]-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate
SMILESCOc1ccc(S(=O)(=O)NC(CCCCNS(=O)(=O)NC(=O)OC(C)(C)C)C(=O)Nc2cccc3cccnc23)cc1OC
InChIInChI=1S/C28H37N5O9S2/c1-28(2,3)42-27(35)33-44(38,39)30-17-7-6-12-22(26(34)31-21-13-8-10-19-11-9-16-29-25(19)21)32-43(36,37)20-14-15-23(40-4)24(18-20)41-5/h8-11,13-16,18,22,30,32H,6-7,12,17H2,1-5H3,(H,31,34)(H,33,35)
InChIKeyXPOBBUJIKWVNPX-UHFFFAOYSA-N
XLogP3.07
TPSA191.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.76
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[5-[(3,4-dimethoxyphenyl)sulfonylamino]-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[(3,4-dimethoxyphenyl)sulfonylamino]-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[(3,4-dimethoxyphenyl)sulfonylamino]-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate (CID 59028858) is tert-butyl N-[[5-[(3,4-dimethoxyphenyl)sulfonylamino]-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[(3,4-dimethoxyphenyl)sulfonylamino]-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[(3,4-dimethoxyphenyl)sulfonylamino]-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate is COc1ccc(S(=O)(=O)NC(CCCCNS(=O)(=O)NC(=O)OC(C)(C)C)C(=O)Nc2cccc3cccnc23)cc1OC.
What is the InChIKey of tert-butyl N-[[5-[(3,4-dimethoxyphenyl)sulfonylamino]-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate?
The InChIKey is XPOBBUJIKWVNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O9S2/c1-28(2,3)42-27(35)33-44(38,39)30-17-7-6-12-22(26(34)31-21-13-8-10-19-11-9-16-29-25(19)21)32-43(36,37)20-14-15-23(40-4)24(18-20)41-5/h8-11,13-16,18,22,30,32H,6-7,12,17H2,1-5H3,(H,31,34)(H,33,35).
What are the key properties of tert-butyl N-[[5-[(3,4-dimethoxyphenyl)sulfonylamino]-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate?
tert-butyl N-[[5-[(3,4-dimethoxyphenyl)sulfonylamino]-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate has a molecular weight of 651.76 g/mol, XLogP of 3.07, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[(3,4-dimethoxyphenyl)sulfonylamino]-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate is sourced from PubChem (CID 59028858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).