N-[2-[[3-hydroxy-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]propyl]iminomethyl]phenyl]-4-methylbenzenesulfonamide

C31H32N4O5S2 — CID 167530631

IUPACN-[2-[[3-hydroxy-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]propyl]iminomethyl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2C=NC(O)CC/N=C/c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H32N4O5S2/c1-23-11-15-27(16-12-23)41(37,38)34-29-9-5-3-7-25(29)21-32-20-19-31(36)33-22-26-8-4-6-10-30(26)35-42(39,40)28-17-13-24(2)14-18-28/h3-18,21-22,31,34-36H,19-20H2,1-2H3/b32-21+,33-22?
InChIKeyPWJYEVIVRYYGFJ-DRRPUSPYSA-N
MW604.75 g/mol
LogP5.15
Rot. Bonds12

About N-[2-[[3-hydroxy-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]propyl]iminomethyl]phenyl]-4-methylbenzenesulfonamide

N-[2-[[3-hydroxy-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]propyl]iminomethyl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 167530631) has the molecular formula C31H32N4O5S2 and a molecular weight of 604.75 g/mol. Its IUPAC name is N-[2-[[3-hydroxy-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]propyl]iminomethyl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[3-hydroxy-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]propyl]iminomethyl]phenyl]-4-methylbenzenesulfonamide
PubChem CID167530631
Molecular FormulaC31H32N4O5S2
Molecular Weight604.75 g/mol
Exact Mass604.18
IUPAC NameN-[2-[[3-hydroxy-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]propyl]iminomethyl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2C=NC(O)CC/N=C/c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H32N4O5S2/c1-23-11-15-27(16-12-23)41(37,38)34-29-9-5-3-7-25(29)21-32-20-19-31(36)33-22-26-8-4-6-10-30(26)35-42(39,40)28-17-13-24(2)14-18-28/h3-18,21-22,31,34-36H,19-20H2,1-2H3/b32-21+,33-22?
InChIKeyPWJYEVIVRYYGFJ-DRRPUSPYSA-N
XLogP5.15
TPSA137.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.75
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[2-[4-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]butyliminomethyl]phenyl]benzenesulfonamide
CID 101241244
4-methyl-N-[2-[2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]propyliminomethyl]phenyl]benzenesulfonamide
CID 19589557
4-methyl-N-[2-[[4-[[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]methyl]phenyl]methyliminomethyl]phenyl]benzenesulfonamide
CID 102386798
4-amino-N-[2-[2-[[2-[(4-aminophenyl)sulfonylamino]phenyl]methylideneamino]ethyliminomethyl]phenyl]benzenesulfonamide
CID 101033192
1,3-bis[2-[(4-methylphenyl)sulfonylamino]phenyl]urea
CID 170548847
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 1010988
4-methyl-N-[2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]diazenyl]phenyl]benzenesulfonamide
CID 102274853
[4-[[2-[(E)-hydroxyiminomethyl]phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate
CID 118010067
N-[2-[chloro(phenyl)methyl]phenyl]-4-methylbenzenesulfonamide
CID 172728368
4-methyl-N-[2-(2-pyridin-4-ylethenyl)phenyl]benzenesulfonamide
CID 54397689
4-methyl-N-[2-[C-methyl-N-[3-[1-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethylideneamino]propyl]carbonimidoyl]phenyl]benzenesulfonamide
CID 12049289
N-[2-[(2-hydroxy-5-methylphenyl)methylideneamino]phenyl]-4-methylbenzenesulfonamide
CID 2840139

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-hydroxy-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]propyl]iminomethyl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[[3-hydroxy-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]propyl]iminomethyl]phenyl]-4-methylbenzenesulfonamide (CID 167530631) is N-[2-[[3-hydroxy-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]propyl]iminomethyl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[[3-hydroxy-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]propyl]iminomethyl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[[3-hydroxy-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]propyl]iminomethyl]phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccccc2C=NC(O)CC/N=C/c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[2-[[3-hydroxy-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]propyl]iminomethyl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is PWJYEVIVRYYGFJ-DRRPUSPYSA-N. The full InChI is InChI=1S/C31H32N4O5S2/c1-23-11-15-27(16-12-23)41(37,38)34-29-9-5-3-7-25(29)21-32-20-19-31(36)33-22-26-8-4-6-10-30(26)35-42(39,40)28-17-13-24(2)14-18-28/h3-18,21-22,31,34-36H,19-20H2,1-2H3/b32-21+,33-22?.
What are the key properties of N-[2-[[3-hydroxy-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]propyl]iminomethyl]phenyl]-4-methylbenzenesulfonamide?
N-[2-[[3-hydroxy-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]propyl]iminomethyl]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 604.75 g/mol, XLogP of 5.15, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-hydroxy-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]propyl]iminomethyl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 167530631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).