4-[benzyl(methylsulfonyl)amino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide

C28H27ClN4O3S — CID 5498863

IUPAC4-[benzyl(methylsulfonyl)amino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
SMILESCc1cc(/C=N\NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C28H27ClN4O3S/c1-20-17-24(21(2)33(20)27-15-11-25(29)12-16-27)18-30-31-28(34)23-9-13-26(14-10-23)32(37(3,35)36)19-22-7-5-4-6-8-22/h4-18H,19H2,1-3H3,(H,31,34)/b30-18-
InChIKeyFVUBBDMQBLPQKX-YKQZZPSBSA-N
MW535.07 g/mol
LogP5.48
Rot. Bonds8

About 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide

4-[benzyl(methylsulfonyl)amino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide (PubChem CID 5498863) has the molecular formula C28H27ClN4O3S and a molecular weight of 535.07 g/mol. Its IUPAC name is 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-[benzyl(methylsulfonyl)amino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
PubChem CID5498863
Molecular FormulaC28H27ClN4O3S
Molecular Weight535.07 g/mol
Exact Mass534.15
IUPAC Name4-[benzyl(methylsulfonyl)amino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
SMILESCc1cc(/C=N\NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C28H27ClN4O3S/c1-20-17-24(21(2)33(20)27-15-11-25(29)12-16-27)18-30-31-28(34)23-9-13-26(14-10-23)32(37(3,35)36)19-22-7-5-4-6-8-22/h4-18H,19H2,1-3H3,(H,31,34)/b30-18-
InChIKeyFVUBBDMQBLPQKX-YKQZZPSBSA-N
XLogP5.48
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.07
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1270081
N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 94837705
N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126033361
4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 98058706
N-[(E)-(2-chlorophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 43879535
N-[(Z)-(2-chlorophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 28588974
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide
CID 28588982
N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 126034926
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126129169
4-chloro-N-[(Z)-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 126197864
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide
CID 3128305
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 43879524

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
The IUPAC name of 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide (CID 5498863) is 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
The canonical SMILES for 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide is Cc1cc(/C=N\NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
The InChIKey is FVUBBDMQBLPQKX-YKQZZPSBSA-N. The full InChI is InChI=1S/C28H27ClN4O3S/c1-20-17-24(21(2)33(20)27-15-11-25(29)12-16-27)18-30-31-28(34)23-9-13-26(14-10-23)32(37(3,35)36)19-22-7-5-4-6-8-22/h4-18H,19H2,1-3H3,(H,31,34)/b30-18-.
What are the key properties of 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
4-[benzyl(methylsulfonyl)amino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide has a molecular weight of 535.07 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide is sourced from PubChem (CID 5498863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).