N-[7-[benzoyl-[4-[(4-methylphenyl)sulfonylamino]butyl]amino]heptyl]-N-[4-[(4-methylphenyl)sulfonylamino]butyl]benzamide

C43H56N4O6S2 — CID 19757919

IUPACN-[7-[benzoyl-[4-[(4-methylphenyl)sulfonylamino]butyl]amino]heptyl]-N-[4-[(4-methylphenyl)sulfonylamino]butyl]benzamide
SMILESCc1ccc(S(=O)(=O)NCCCCN(CCCCCCCN(CCCCNS(=O)(=O)c2ccc(C)cc2)C(=O)c2ccccc2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C43H56N4O6S2/c1-36-22-26-40(27-23-36)54(50,51)44-30-12-16-34-46(42(48)38-18-8-6-9-19-38)32-14-4-3-5-15-33-47(43(49)39-20-10-7-11-21-39)35-17-13-31-45-55(52,53)41-28-24-37(2)25-29-41/h6-11,18-29,44-45H,3-5,12-17,30-35H2,1-2H3
InChIKeyIMDNLKUCIBPADC-UHFFFAOYSA-N
MW789.08 g/mol
LogP7.36
Rot. Bonds24

About N-[7-[benzoyl-[4-[(4-methylphenyl)sulfonylamino]butyl]amino]heptyl]-N-[4-[(4-methylphenyl)sulfonylamino]butyl]benzamide

N-[7-[benzoyl-[4-[(4-methylphenyl)sulfonylamino]butyl]amino]heptyl]-N-[4-[(4-methylphenyl)sulfonylamino]butyl]benzamide (PubChem CID 19757919) has the molecular formula C43H56N4O6S2 and a molecular weight of 789.08 g/mol. Its IUPAC name is N-[7-[benzoyl-[4-[(4-methylphenyl)sulfonylamino]butyl]amino]heptyl]-N-[4-[(4-methylphenyl)sulfonylamino]butyl]benzamide.

Molecular Properties

Compound NameN-[7-[benzoyl-[4-[(4-methylphenyl)sulfonylamino]butyl]amino]heptyl]-N-[4-[(4-methylphenyl)sulfonylamino]butyl]benzamide
PubChem CID19757919
Molecular FormulaC43H56N4O6S2
Molecular Weight789.08 g/mol
Exact Mass788.36
IUPAC NameN-[7-[benzoyl-[4-[(4-methylphenyl)sulfonylamino]butyl]amino]heptyl]-N-[4-[(4-methylphenyl)sulfonylamino]butyl]benzamide
SMILESCc1ccc(S(=O)(=O)NCCCCN(CCCCCCCN(CCCCNS(=O)(=O)c2ccc(C)cc2)C(=O)c2ccccc2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C43H56N4O6S2/c1-36-22-26-40(27-23-36)54(50,51)44-30-12-16-34-46(42(48)38-18-8-6-9-19-38)32-14-4-3-5-15-33-47(43(49)39-20-10-7-11-21-39)35-17-13-31-45-55(52,53)41-28-24-37(2)25-29-41/h6-11,18-29,44-45H,3-5,12-17,30-35H2,1-2H3
InChIKeyIMDNLKUCIBPADC-UHFFFAOYSA-N
XLogP7.36
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.08
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[7-[benzoyl-[4-[(4-methylphenyl)sulfonylamino]butyl]amino]heptyl]-N-[4-[(4-methylphenyl)sulfonylamino]butyl]benzamide?
The IUPAC name of N-[7-[benzoyl-[4-[(4-methylphenyl)sulfonylamino]butyl]amino]heptyl]-N-[4-[(4-methylphenyl)sulfonylamino]butyl]benzamide (CID 19757919) is N-[7-[benzoyl-[4-[(4-methylphenyl)sulfonylamino]butyl]amino]heptyl]-N-[4-[(4-methylphenyl)sulfonylamino]butyl]benzamide.
What is the SMILES notation for N-[7-[benzoyl-[4-[(4-methylphenyl)sulfonylamino]butyl]amino]heptyl]-N-[4-[(4-methylphenyl)sulfonylamino]butyl]benzamide?
The canonical SMILES for N-[7-[benzoyl-[4-[(4-methylphenyl)sulfonylamino]butyl]amino]heptyl]-N-[4-[(4-methylphenyl)sulfonylamino]butyl]benzamide is Cc1ccc(S(=O)(=O)NCCCCN(CCCCCCCN(CCCCNS(=O)(=O)c2ccc(C)cc2)C(=O)c2ccccc2)C(=O)c2ccccc2)cc1.
What is the InChIKey of N-[7-[benzoyl-[4-[(4-methylphenyl)sulfonylamino]butyl]amino]heptyl]-N-[4-[(4-methylphenyl)sulfonylamino]butyl]benzamide?
The InChIKey is IMDNLKUCIBPADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56N4O6S2/c1-36-22-26-40(27-23-36)54(50,51)44-30-12-16-34-46(42(48)38-18-8-6-9-19-38)32-14-4-3-5-15-33-47(43(49)39-20-10-7-11-21-39)35-17-13-31-45-55(52,53)41-28-24-37(2)25-29-41/h6-11,18-29,44-45H,3-5,12-17,30-35H2,1-2H3.
What are the key properties of N-[7-[benzoyl-[4-[(4-methylphenyl)sulfonylamino]butyl]amino]heptyl]-N-[4-[(4-methylphenyl)sulfonylamino]butyl]benzamide?
N-[7-[benzoyl-[4-[(4-methylphenyl)sulfonylamino]butyl]amino]heptyl]-N-[4-[(4-methylphenyl)sulfonylamino]butyl]benzamide has a molecular weight of 789.08 g/mol, XLogP of 7.36, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[benzoyl-[4-[(4-methylphenyl)sulfonylamino]butyl]amino]heptyl]-N-[4-[(4-methylphenyl)sulfonylamino]butyl]benzamide is sourced from PubChem (CID 19757919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).