N-[2-[[4-[(diaminomethylideneamino)methyl]phenyl]methylamino]-2-oxoethyl]-4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzamide

C30H28Cl2N6O5S — CID 24900842

IUPACN-[2-[[4-[(diaminomethylideneamino)methyl]phenyl]methylamino]-2-oxoethyl]-4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzamide
SMILESNC(N)=NCc1ccc(CNC(=O)CNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3Oc3ccc(Cl)cc3Cl)cc2)cc1
InChIInChI=1S/C30H28Cl2N6O5S/c31-22-11-14-26(24(32)15-22)43-27-4-2-1-3-25(27)38-44(41,42)23-12-9-21(10-13-23)29(40)36-18-28(39)35-16-19-5-7-20(8-6-19)17-37-30(33)34/h1-15,38H,16-18H2,(H,35,39)(H,36,40)(H4,33,34,37)
InChIKeyLRSPCTBCPOFUKA-UHFFFAOYSA-N
MW655.56 g/mol
LogP4.41
Rot. Bonds12

About N-[2-[[4-[(diaminomethylideneamino)methyl]phenyl]methylamino]-2-oxoethyl]-4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzamide

N-[2-[[4-[(diaminomethylideneamino)methyl]phenyl]methylamino]-2-oxoethyl]-4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzamide (PubChem CID 24900842) has the molecular formula C30H28Cl2N6O5S and a molecular weight of 655.56 g/mol. Its IUPAC name is N-[2-[[4-[(diaminomethylideneamino)methyl]phenyl]methylamino]-2-oxoethyl]-4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[2-[[4-[(diaminomethylideneamino)methyl]phenyl]methylamino]-2-oxoethyl]-4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzamide
PubChem CID24900842
Molecular FormulaC30H28Cl2N6O5S
Molecular Weight655.56 g/mol
Exact Mass654.12
IUPAC NameN-[2-[[4-[(diaminomethylideneamino)methyl]phenyl]methylamino]-2-oxoethyl]-4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzamide
SMILESNC(N)=NCc1ccc(CNC(=O)CNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3Oc3ccc(Cl)cc3Cl)cc2)cc1
InChIInChI=1S/C30H28Cl2N6O5S/c31-22-11-14-26(24(32)15-22)43-27-4-2-1-3-25(27)38-44(41,42)23-12-9-21(10-13-23)29(40)36-18-28(39)35-16-19-5-7-20(8-6-19)17-37-30(33)34/h1-15,38H,16-18H2,(H,35,39)(H,36,40)(H4,33,34,37)
InChIKeyLRSPCTBCPOFUKA-UHFFFAOYSA-N
XLogP4.41
TPSA178.00 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.56
LogP ≤ 54.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]benzamide
CID 24900968
CID 87619783
CID 87619783
4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 24987450
4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]benzamide
CID 24986737
N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzamide;hydrochloride
CID 24987823
4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-(3-oxo-5-piperidin-4-ylpentyl)benzamide
CID 142791325
4-[[2-(4-bromo-2-chlorophenoxy)phenyl]sulfamoyl]-N-[[4-(piperidin-4-ylmethyl)phenyl]methyl]benzamide;hydrochloride
CID 24900040
N-[(3-chlorophenyl)methyl]-4-[(2-chlorophenyl)sulfamoyl]benzamide
CID 46529076
N-[2-(2,4-dichlorophenoxy)phenyl]-4-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]benzenesulfonamide
CID 68531485
2-[[4-[(2-phenoxyphenyl)sulfamoyl]benzoyl]amino]acetic acid
CID 31475850
4-[(2-chlorophenyl)sulfamoyl]-N-[(4-methylphenyl)methyl]benzamide
CID 9046795
N-[(3,5-difluorophenyl)methyl]-4-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 37391318

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[(diaminomethylideneamino)methyl]phenyl]methylamino]-2-oxoethyl]-4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzamide?
The IUPAC name of N-[2-[[4-[(diaminomethylideneamino)methyl]phenyl]methylamino]-2-oxoethyl]-4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzamide (CID 24900842) is N-[2-[[4-[(diaminomethylideneamino)methyl]phenyl]methylamino]-2-oxoethyl]-4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzamide.
What is the SMILES notation for N-[2-[[4-[(diaminomethylideneamino)methyl]phenyl]methylamino]-2-oxoethyl]-4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzamide?
The canonical SMILES for N-[2-[[4-[(diaminomethylideneamino)methyl]phenyl]methylamino]-2-oxoethyl]-4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzamide is NC(N)=NCc1ccc(CNC(=O)CNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3Oc3ccc(Cl)cc3Cl)cc2)cc1.
What is the InChIKey of N-[2-[[4-[(diaminomethylideneamino)methyl]phenyl]methylamino]-2-oxoethyl]-4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzamide?
The InChIKey is LRSPCTBCPOFUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2N6O5S/c31-22-11-14-26(24(32)15-22)43-27-4-2-1-3-25(27)38-44(41,42)23-12-9-21(10-13-23)29(40)36-18-28(39)35-16-19-5-7-20(8-6-19)17-37-30(33)34/h1-15,38H,16-18H2,(H,35,39)(H,36,40)(H4,33,34,37).
What are the key properties of N-[2-[[4-[(diaminomethylideneamino)methyl]phenyl]methylamino]-2-oxoethyl]-4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzamide?
N-[2-[[4-[(diaminomethylideneamino)methyl]phenyl]methylamino]-2-oxoethyl]-4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzamide has a molecular weight of 655.56 g/mol, XLogP of 4.41, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[(diaminomethylideneamino)methyl]phenyl]methylamino]-2-oxoethyl]-4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzamide is sourced from PubChem (CID 24900842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).