1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]sulfonylamino]benzoyl]amino]benzene-1,3-dicarboxamide

C46H55N7O7S — CID 170254843

IUPAC1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]sulfonylamino]benzoyl]amino]benzene-1,3-dicarboxamide
SMILESCCN(CC)CCCNC(=O)c1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(O)c(/N=C/c4c(O)ccc5ccccc45)c3)cc2)cc(C(=O)NCCCN(CC)CC)c1
InChIInChI=1S/C46H55N7O7S/c1-5-52(6-2)25-11-23-47-44(56)34-27-35(45(57)48-24-12-26-53(7-3)8-4)29-37(28-34)50-46(58)33-15-18-36(19-16-33)51-61(59,60)38-20-22-43(55)41(30-38)49-31-40-39-14-10-9-13-32(39)17-21-42(40)54/h9-10,13-22,27-31,51,54-55H,5-8,11-12,23-26H2,1-4H3,(H,47,56)(H,48,57)(H,50,58)/b49-31+
InChIKeyOVBCVFWSXNBGLO-IJPVNJCPSA-N
MW850.06 g/mol
LogP6.98
Rot. Bonds21

About 1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]sulfonylamino]benzoyl]amino]benzene-1,3-dicarboxamide

1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]sulfonylamino]benzoyl]amino]benzene-1,3-dicarboxamide (PubChem CID 170254843) has the molecular formula C46H55N7O7S and a molecular weight of 850.06 g/mol. Its IUPAC name is 1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]sulfonylamino]benzoyl]amino]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]sulfonylamino]benzoyl]amino]benzene-1,3-dicarboxamide
PubChem CID170254843
Molecular FormulaC46H55N7O7S
Molecular Weight850.06 g/mol
Exact Mass849.39
IUPAC Name1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]sulfonylamino]benzoyl]amino]benzene-1,3-dicarboxamide
SMILESCCN(CC)CCCNC(=O)c1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(O)c(/N=C/c4c(O)ccc5ccccc45)c3)cc2)cc(C(=O)NCCCN(CC)CC)c1
InChIInChI=1S/C46H55N7O7S/c1-5-52(6-2)25-11-23-47-44(56)34-27-35(45(57)48-24-12-26-53(7-3)8-4)29-37(28-34)50-46(58)33-15-18-36(19-16-33)51-61(59,60)38-20-22-43(55)41(30-38)49-31-40-39-14-10-9-13-32(39)17-21-42(40)54/h9-10,13-22,27-31,51,54-55H,5-8,11-12,23-26H2,1-4H3,(H,47,56)(H,48,57)(H,50,58)/b49-31+
InChIKeyOVBCVFWSXNBGLO-IJPVNJCPSA-N
XLogP6.98
TPSA192.77 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.06
LogP ≤ 56.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]sulfonylamino]benzoyl]amino]benzene-1,3-dicarboxamide with MolForge

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Related Compounds

1-N,3-N-bis[4-[3-(diethylamino)propylcarbamoyl]phenyl]-5-nitrobenzene-1,3-dicarboxamide
CID 122202498
4-[(4-bromophenyl)sulfonylamino]-N-[2-(diethylamino)ethyl]benzamide
CID 3291122
1-N,4-N-bis[3-(diethylamino)propyl]benzene-1,4-dicarboxamide
CID 2842708
N-[2-(diethylamino)-2-oxoethyl]-4-(naphthalen-2-ylsulfonylamino)benzamide
CID 34837601
N-[3-(diethylamino)propyl]-3,4-dihydroxybenzamide
CID 103956220
N-[2-(diethylamino)ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 3691485
diethyl-[2-[[4-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzoyl]amino]ethyl]azanium
CID 135750576
N-butyl-4-(phenylsulfamoyl)benzamide
CID 18106255
N-[2-(diethylamino)ethyl]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide
CID 4853767
2-[[4-(naphthalen-2-ylsulfonylamino)benzoyl]amino]acetate
CID 7042185
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-[(4-nitrobenzoyl)amino]benzamide
CID 135567648
4-acetamido-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 966653

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]sulfonylamino]benzoyl]amino]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]sulfonylamino]benzoyl]amino]benzene-1,3-dicarboxamide (CID 170254843) is 1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]sulfonylamino]benzoyl]amino]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]sulfonylamino]benzoyl]amino]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]sulfonylamino]benzoyl]amino]benzene-1,3-dicarboxamide is CCN(CC)CCCNC(=O)c1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(O)c(/N=C/c4c(O)ccc5ccccc45)c3)cc2)cc(C(=O)NCCCN(CC)CC)c1.
What is the InChIKey of 1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]sulfonylamino]benzoyl]amino]benzene-1,3-dicarboxamide?
The InChIKey is OVBCVFWSXNBGLO-IJPVNJCPSA-N. The full InChI is InChI=1S/C46H55N7O7S/c1-5-52(6-2)25-11-23-47-44(56)34-27-35(45(57)48-24-12-26-53(7-3)8-4)29-37(28-34)50-46(58)33-15-18-36(19-16-33)51-61(59,60)38-20-22-43(55)41(30-38)49-31-40-39-14-10-9-13-32(39)17-21-42(40)54/h9-10,13-22,27-31,51,54-55H,5-8,11-12,23-26H2,1-4H3,(H,47,56)(H,48,57)(H,50,58)/b49-31+.
What are the key properties of 1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]sulfonylamino]benzoyl]amino]benzene-1,3-dicarboxamide?
1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]sulfonylamino]benzoyl]amino]benzene-1,3-dicarboxamide has a molecular weight of 850.06 g/mol, XLogP of 6.98, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]sulfonylamino]benzoyl]amino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 170254843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).