N-[(E)-[1-(benzotriazol-1-yl)-1-pyrrol-1-yloctadecan-2-ylidene]amino]-4-methylbenzenesulfonamide

C35H50N6O2S — CID 6138762

IUPACN-[(E)-[1-(benzotriazol-1-yl)-1-pyrrol-1-yloctadecan-2-ylidene]amino]-4-methylbenzenesulfonamide
SMILESCCCCCCCCCCCCCCCC/C(=N\NS(=O)(=O)c1ccc(C)cc1)C(n1cccc1)n1nnc2ccccc21
InChIInChI=1S/C35H50N6O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-33(37-39-44(42,43)31-26-24-30(2)25-27-31)35(40-28-19-20-29-40)41-34-23-18-17-21-32(34)36-38-41/h17-21,23-29,35,39H,3-16,22H2,1-2H3/b37-33+
InChIKeySLPSVUDIVAMQDA-LAWMERGMSA-N
MW618.89 g/mol
LogP8.79
Rot. Bonds21

About N-[(E)-[1-(benzotriazol-1-yl)-1-pyrrol-1-yloctadecan-2-ylidene]amino]-4-methylbenzenesulfonamide

N-[(E)-[1-(benzotriazol-1-yl)-1-pyrrol-1-yloctadecan-2-ylidene]amino]-4-methylbenzenesulfonamide (PubChem CID 6138762) has the molecular formula C35H50N6O2S and a molecular weight of 618.89 g/mol. Its IUPAC name is N-[(E)-[1-(benzotriazol-1-yl)-1-pyrrol-1-yloctadecan-2-ylidene]amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-[1-(benzotriazol-1-yl)-1-pyrrol-1-yloctadecan-2-ylidene]amino]-4-methylbenzenesulfonamide
PubChem CID6138762
Molecular FormulaC35H50N6O2S
Molecular Weight618.89 g/mol
Exact Mass618.37
IUPAC NameN-[(E)-[1-(benzotriazol-1-yl)-1-pyrrol-1-yloctadecan-2-ylidene]amino]-4-methylbenzenesulfonamide
SMILESCCCCCCCCCCCCCCCC/C(=N\NS(=O)(=O)c1ccc(C)cc1)C(n1cccc1)n1nnc2ccccc21
InChIInChI=1S/C35H50N6O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-33(37-39-44(42,43)31-26-24-30(2)25-27-31)35(40-28-19-20-29-40)41-34-23-18-17-21-32(34)36-38-41/h17-21,23-29,35,39H,3-16,22H2,1-2H3/b37-33+
InChIKeySLPSVUDIVAMQDA-LAWMERGMSA-N
XLogP8.79
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.89
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(Z)-[2-(benzotriazol-1-yl)-1-(4-methylphenyl)ethylidene]amino]-4-methylbenzenesulfonamide
CID 6536218
N-[[2-(benzotriazol-1-yl)-1-(4-methylphenyl)-2-phenoxyethylidene]amino]-4-methylbenzenesulfonamide
CID 4519325
N-[(Z)-[(2E)-2-hydroxyimino-1-phenyldecylidene]amino]-4-methylbenzenesulfonamide
CID 135699585
N-[[2-(benzotriazol-1-yl)-1-(furan-2-yl)ethylidene]amino]-4-methylbenzenesulfonamide
CID 4522483
N-[(E)-[2-(benzotriazol-1-yl)-1-naphthalen-1-ylethylidene]amino]-4-methylbenzenesulfonamide
CID 86665018
N-[(E)-1,1-dichlorobutan-2-ylideneamino]-4-methylbenzenesulfonamide
CID 11278280
4-ethyl-N'-[(4-methylphenyl)sulfonylamino]hexanimidamide
CID 175236045
N-(4-methylphenyl)sulfonyloctanamide
CID 13094109
1-(4-heptoxy-3-methylphenyl)sulfonylbenzotriazole
CID 71671436
ethyl 2-(benzotriazol-1-yl)-2-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]acetate
CID 3460643
1-(1-chlorododecyl)benzotriazole
CID 4561404
1-(benzotriazol-1-yl)undecan-2-one
CID 3783486

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(benzotriazol-1-yl)-1-pyrrol-1-yloctadecan-2-ylidene]amino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-[1-(benzotriazol-1-yl)-1-pyrrol-1-yloctadecan-2-ylidene]amino]-4-methylbenzenesulfonamide (CID 6138762) is N-[(E)-[1-(benzotriazol-1-yl)-1-pyrrol-1-yloctadecan-2-ylidene]amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-[1-(benzotriazol-1-yl)-1-pyrrol-1-yloctadecan-2-ylidene]amino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-[1-(benzotriazol-1-yl)-1-pyrrol-1-yloctadecan-2-ylidene]amino]-4-methylbenzenesulfonamide is CCCCCCCCCCCCCCCC/C(=N\NS(=O)(=O)c1ccc(C)cc1)C(n1cccc1)n1nnc2ccccc21.
What is the InChIKey of N-[(E)-[1-(benzotriazol-1-yl)-1-pyrrol-1-yloctadecan-2-ylidene]amino]-4-methylbenzenesulfonamide?
The InChIKey is SLPSVUDIVAMQDA-LAWMERGMSA-N. The full InChI is InChI=1S/C35H50N6O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-33(37-39-44(42,43)31-26-24-30(2)25-27-31)35(40-28-19-20-29-40)41-34-23-18-17-21-32(34)36-38-41/h17-21,23-29,35,39H,3-16,22H2,1-2H3/b37-33+.
What are the key properties of N-[(E)-[1-(benzotriazol-1-yl)-1-pyrrol-1-yloctadecan-2-ylidene]amino]-4-methylbenzenesulfonamide?
N-[(E)-[1-(benzotriazol-1-yl)-1-pyrrol-1-yloctadecan-2-ylidene]amino]-4-methylbenzenesulfonamide has a molecular weight of 618.89 g/mol, XLogP of 8.79, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(benzotriazol-1-yl)-1-pyrrol-1-yloctadecan-2-ylidene]amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 6138762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).