N-[3-[2-[2-[3-[(7-bromo-5-chlorohept-6-ynoyl)amino]propoxy]ethoxy]ethoxy]propyl]-4-sulfamoylbenzamide

C24H35BrClN3O7S — CID 171642277

IUPACN-[3-[2-[2-[3-[(7-bromo-5-chlorohept-6-ynoyl)amino]propoxy]ethoxy]ethoxy]propyl]-4-sulfamoylbenzamide
SMILESNS(=O)(=O)c1ccc(C(=O)NCCCOCCOCCOCCCNC(=O)CCCC(Cl)C#CBr)cc1
InChIInChI=1S/C24H35BrClN3O7S/c25-11-10-21(26)4-1-5-23(30)28-12-2-14-34-16-18-36-19-17-35-15-3-13-29-24(31)20-6-8-22(9-7-20)37(27,32)33/h6-9,21H,1-5,12-19H2,(H,28,30)(H,29,31)(H2,27,32,33)
InChIKeyUHVRMPXGRPECAI-UHFFFAOYSA-N
MW624.98 g/mol
LogP2.14
Rot. Bonds20

About N-[3-[2-[2-[3-[(7-bromo-5-chlorohept-6-ynoyl)amino]propoxy]ethoxy]ethoxy]propyl]-4-sulfamoylbenzamide

N-[3-[2-[2-[3-[(7-bromo-5-chlorohept-6-ynoyl)amino]propoxy]ethoxy]ethoxy]propyl]-4-sulfamoylbenzamide (PubChem CID 171642277) has the molecular formula C24H35BrClN3O7S and a molecular weight of 624.98 g/mol. Its IUPAC name is N-[3-[2-[2-[3-[(7-bromo-5-chlorohept-6-ynoyl)amino]propoxy]ethoxy]ethoxy]propyl]-4-sulfamoylbenzamide.

Molecular Properties

Compound NameN-[3-[2-[2-[3-[(7-bromo-5-chlorohept-6-ynoyl)amino]propoxy]ethoxy]ethoxy]propyl]-4-sulfamoylbenzamide
PubChem CID171642277
Molecular FormulaC24H35BrClN3O7S
Molecular Weight624.98 g/mol
Exact Mass623.11
IUPAC NameN-[3-[2-[2-[3-[(7-bromo-5-chlorohept-6-ynoyl)amino]propoxy]ethoxy]ethoxy]propyl]-4-sulfamoylbenzamide
SMILESNS(=O)(=O)c1ccc(C(=O)NCCCOCCOCCOCCCNC(=O)CCCC(Cl)C#CBr)cc1
InChIInChI=1S/C24H35BrClN3O7S/c25-11-10-21(26)4-1-5-23(30)28-12-2-14-34-16-18-36-19-17-35-15-3-13-29-24(31)20-6-8-22(9-7-20)37(27,32)33/h6-9,21H,1-5,12-19H2,(H,28,30)(H,29,31)(H2,27,32,33)
InChIKeyUHVRMPXGRPECAI-UHFFFAOYSA-N
XLogP2.14
TPSA146.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.98
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-methylpropoxy)propyl]-4-sulfamoylbenzamide
CID 103606595
N-[2-[2-[2-[(2-aminoacetyl)amino]ethoxy]ethoxy]ethyl]-4-sulfamoylbenzamide
CID 2150
N-[2-[3-[2-[bis[3-oxo-3-[2-[(4-sulfamoylbenzoyl)amino]ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-[(4-sulfamoylbenzoyl)amino]ethylamino]propyl]amino]propanoylamino]ethyl]-4-sulfamoylbenzamide
CID 122194134
methyl 6-[(4-sulfamoylbenzoyl)amino]hexanoate
CID 25181352
N-[2-(2-methylpropoxy)ethyl]-4-sulfamoylbenzamide
CID 115590077
N-(3-oxobutyl)-4-sulfamoylbenzamide
CID 23579196
N-[3-oxo-3-[4-[4-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]benzoyl]anilino]propyl]-4-sulfamoylbenzamide
CID 126962006
6-oxo-N-[5-[(4-sulfamoylbenzoyl)amino]pentyl]-1H-pyridine-3-carboxamide
CID 118335380
4-chloro-N-[4-[3-(cyclopropylmethoxy)propylamino]-4-oxobutyl]benzamide
CID 55410421
N-[3-(2-bromoethoxy)propyl]-4-chlorobenzamide
CID 106307307
N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-4-formylbenzamide
CID 89427030
methyl 7-[(4-sulfamoylbenzoyl)amino]heptyl hydrogen phosphate
CID 165163701

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[3-[(7-bromo-5-chlorohept-6-ynoyl)amino]propoxy]ethoxy]ethoxy]propyl]-4-sulfamoylbenzamide?
The IUPAC name of N-[3-[2-[2-[3-[(7-bromo-5-chlorohept-6-ynoyl)amino]propoxy]ethoxy]ethoxy]propyl]-4-sulfamoylbenzamide (CID 171642277) is N-[3-[2-[2-[3-[(7-bromo-5-chlorohept-6-ynoyl)amino]propoxy]ethoxy]ethoxy]propyl]-4-sulfamoylbenzamide.
What is the SMILES notation for N-[3-[2-[2-[3-[(7-bromo-5-chlorohept-6-ynoyl)amino]propoxy]ethoxy]ethoxy]propyl]-4-sulfamoylbenzamide?
The canonical SMILES for N-[3-[2-[2-[3-[(7-bromo-5-chlorohept-6-ynoyl)amino]propoxy]ethoxy]ethoxy]propyl]-4-sulfamoylbenzamide is NS(=O)(=O)c1ccc(C(=O)NCCCOCCOCCOCCCNC(=O)CCCC(Cl)C#CBr)cc1.
What is the InChIKey of N-[3-[2-[2-[3-[(7-bromo-5-chlorohept-6-ynoyl)amino]propoxy]ethoxy]ethoxy]propyl]-4-sulfamoylbenzamide?
The InChIKey is UHVRMPXGRPECAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35BrClN3O7S/c25-11-10-21(26)4-1-5-23(30)28-12-2-14-34-16-18-36-19-17-35-15-3-13-29-24(31)20-6-8-22(9-7-20)37(27,32)33/h6-9,21H,1-5,12-19H2,(H,28,30)(H,29,31)(H2,27,32,33).
What are the key properties of N-[3-[2-[2-[3-[(7-bromo-5-chlorohept-6-ynoyl)amino]propoxy]ethoxy]ethoxy]propyl]-4-sulfamoylbenzamide?
N-[3-[2-[2-[3-[(7-bromo-5-chlorohept-6-ynoyl)amino]propoxy]ethoxy]ethoxy]propyl]-4-sulfamoylbenzamide has a molecular weight of 624.98 g/mol, XLogP of 2.14, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-[3-[(7-bromo-5-chlorohept-6-ynoyl)amino]propoxy]ethoxy]ethoxy]propyl]-4-sulfamoylbenzamide is sourced from PubChem (CID 171642277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).