4-methyl-N-[2-[2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]propyliminomethyl]phenyl]benzenesulfonamide

C31H32N4O4S2 — CID 19589557

IUPAC4-methyl-N-[2-[2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]propyliminomethyl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2/C=N/CC(C)/N=C/c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H32N4O4S2/c1-23-12-16-28(17-13-23)40(36,37)34-30-10-6-4-8-26(30)21-32-20-25(3)33-22-27-9-5-7-11-31(27)35-41(38,39)29-18-14-24(2)15-19-29/h4-19,21-22,25,34-35H,20H2,1-3H3/b32-21+,33-22+
InChIKeyQDCATSRHVPHZFQ-NXQGAYFCSA-N
MW588.76 g/mol
LogP5.83
Rot. Bonds11

About 4-methyl-N-[2-[2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]propyliminomethyl]phenyl]benzenesulfonamide

4-methyl-N-[2-[2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]propyliminomethyl]phenyl]benzenesulfonamide (PubChem CID 19589557) has the molecular formula C31H32N4O4S2 and a molecular weight of 588.76 g/mol. Its IUPAC name is 4-methyl-N-[2-[2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]propyliminomethyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-[2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]propyliminomethyl]phenyl]benzenesulfonamide
PubChem CID19589557
Molecular FormulaC31H32N4O4S2
Molecular Weight588.76 g/mol
Exact Mass588.19
IUPAC Name4-methyl-N-[2-[2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]propyliminomethyl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2/C=N/CC(C)/N=C/c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H32N4O4S2/c1-23-12-16-28(17-13-23)40(36,37)34-30-10-6-4-8-26(30)21-32-20-25(3)33-22-27-9-5-7-11-31(27)35-41(38,39)29-18-14-24(2)15-19-29/h4-19,21-22,25,34-35H,20H2,1-3H3/b32-21+,33-22+
InChIKeyQDCATSRHVPHZFQ-NXQGAYFCSA-N
XLogP5.83
TPSA117.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.76
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
N-[2-[[3-hydroxy-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]propyl]iminomethyl]phenyl]-4-methylbenzenesulfonamide
CID 167530631
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
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-methyl-N-[2-(2-pyridin-4-ylethenyl)phenyl]benzenesulfonamide
CID 54397689
4-methyl-N-[2-[(Z)-(phthalazin-1-ylhydrazinylidene)methyl]phenyl]benzenesulfonamide
CID 38114717
4-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzenesulfonamide
CID 16615645
1,3-bis[2-[(4-methylphenyl)sulfonylamino]phenyl]urea
CID 170548847
cyclopenta-1,3-diene;iron(2+);N-[(E)-[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]cyclopenta-1,3-diene-1-carboxamide
CID 162786962
4-methyl-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 1241617

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]propyliminomethyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-[2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]propyliminomethyl]phenyl]benzenesulfonamide (CID 19589557) is 4-methyl-N-[2-[2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]propyliminomethyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-[2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]propyliminomethyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-[2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]propyliminomethyl]phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/CC(C)/N=C/c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-methyl-N-[2-[2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]propyliminomethyl]phenyl]benzenesulfonamide?
The InChIKey is QDCATSRHVPHZFQ-NXQGAYFCSA-N. The full InChI is InChI=1S/C31H32N4O4S2/c1-23-12-16-28(17-13-23)40(36,37)34-30-10-6-4-8-26(30)21-32-20-25(3)33-22-27-9-5-7-11-31(27)35-41(38,39)29-18-14-24(2)15-19-29/h4-19,21-22,25,34-35H,20H2,1-3H3/b32-21+,33-22+.
What are the key properties of 4-methyl-N-[2-[2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]propyliminomethyl]phenyl]benzenesulfonamide?
4-methyl-N-[2-[2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]propyliminomethyl]phenyl]benzenesulfonamide has a molecular weight of 588.76 g/mol, XLogP of 5.83, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]propyliminomethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 19589557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).