phenyl (NE)-N-[[5-[(2,4,6-trimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]methylidene]sulfamate

C21H21N3O3S — CID 18719137

IUPACphenyl (NE)-N-[[5-[(2,4,6-trimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]methylidene]sulfamate
SMILESCc1cc(C)c(/N=C/C2=CCC(/C=N/S(=O)(=O)Oc3ccccc3)=N2)c(C)c1
InChIInChI=1S/C21H21N3O3S/c1-15-11-16(2)21(17(3)12-15)22-13-18-9-10-19(24-18)14-23-28(25,26)27-20-7-5-4-6-8-20/h4-9,11-14H,10H2,1-3H3/b22-13+,23-14+
InChIKeyKKSFPWHYGPQXJE-MSKUYSOUSA-N
MW395.48 g/mol
LogP4.44
Rot. Bonds6

About phenyl (NE)-N-[[5-[(2,4,6-trimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]methylidene]sulfamate

phenyl (NE)-N-[[5-[(2,4,6-trimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]methylidene]sulfamate (PubChem CID 18719137) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is phenyl (NE)-N-[[5-[(2,4,6-trimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]methylidene]sulfamate.

Molecular Properties

Compound Namephenyl (NE)-N-[[5-[(2,4,6-trimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]methylidene]sulfamate
PubChem CID18719137
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Namephenyl (NE)-N-[[5-[(2,4,6-trimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]methylidene]sulfamate
SMILESCc1cc(C)c(/N=C/C2=CCC(/C=N/S(=O)(=O)Oc3ccccc3)=N2)c(C)c1
InChIInChI=1S/C21H21N3O3S/c1-15-11-16(2)21(17(3)12-15)22-13-18-9-10-19(24-18)14-23-28(25,26)27-20-7-5-4-6-8-20/h4-9,11-14H,10H2,1-3H3/b22-13+,23-14+
InChIKeyKKSFPWHYGPQXJE-MSKUYSOUSA-N
XLogP4.44
TPSA80.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenyl (NE)-N-[[5-[(E)-phenoxyperoxysulfanyliminomethyl]-3H-pyrrol-2-yl]methylidene]sulfamate
CID 18719079
dibromoiron;N-(2,6-dimethylphenyl)-1-[5-[(2,6-dimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]methanimine
CID 18718678
dichloroiron;N-[dimethylamino-[(E)-[5-[(2,4,6-trimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]methylideneamino]phosphanyl]-N-methylmethanamine
CID 18719500
(E)-1-[1-methyl-5-[(E)-triphenylsilyliminomethyl]pyrrol-2-yl]-N-(2,4,6-trimethylphenyl)methanimine
CID 18718686
carbanide;iron(2+);N-(2,4,6-trimethylphenyl)-1-[6-[(2,4,6-trimethylphenyl)iminomethyl]-2-pyridinyl]methanimine
CID 22968339
1-cyclopenta-1,3-dien-1-yl-N-(2,4,6-trimethylphenyl)methanimine;cyclopentane;2-diphenylphosphaniumylethyl(diphenyl)phosphanium;iron;palladium(2+)
CID 11985381
cobalt;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dimethylbenzoic acid)
CID 170524981
N-[4-[4-(benzylideneamino)-3,5-dimethylphenyl]-2,6-dimethylphenyl]-1-phenylmethanimine
CID 139193639
2-phenoxy-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]acetamide
CID 5331243
1-[(2,4,6-trimethylphenyl)iminomethyl]naphthalen-2-ol
CID 1284713
phenyl (NE)-N-[[5-[(E)-phenoxyperoxysulfanyliminomethyl]thiophen-2-yl]methylidene]sulfamate
CID 20702018
1-[1-methyl-5-[(2,4,6-trimethylphenyl)iminomethyl]pyrrol-2-yl]-N-(2,4,6-trimethylphenyl)methanimine
CID 18718632

Frequently Asked Questions

What is the IUPAC name of phenyl (NE)-N-[[5-[(2,4,6-trimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]methylidene]sulfamate?
The IUPAC name of phenyl (NE)-N-[[5-[(2,4,6-trimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]methylidene]sulfamate (CID 18719137) is phenyl (NE)-N-[[5-[(2,4,6-trimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]methylidene]sulfamate.
What is the SMILES notation for phenyl (NE)-N-[[5-[(2,4,6-trimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]methylidene]sulfamate?
The canonical SMILES for phenyl (NE)-N-[[5-[(2,4,6-trimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]methylidene]sulfamate is Cc1cc(C)c(/N=C/C2=CCC(/C=N/S(=O)(=O)Oc3ccccc3)=N2)c(C)c1.
What is the InChIKey of phenyl (NE)-N-[[5-[(2,4,6-trimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]methylidene]sulfamate?
The InChIKey is KKSFPWHYGPQXJE-MSKUYSOUSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-15-11-16(2)21(17(3)12-15)22-13-18-9-10-19(24-18)14-23-28(25,26)27-20-7-5-4-6-8-20/h4-9,11-14H,10H2,1-3H3/b22-13+,23-14+.
What are the key properties of phenyl (NE)-N-[[5-[(2,4,6-trimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]methylidene]sulfamate?
phenyl (NE)-N-[[5-[(2,4,6-trimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]methylidene]sulfamate has a molecular weight of 395.48 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (NE)-N-[[5-[(2,4,6-trimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]methylidene]sulfamate is sourced from PubChem (CID 18719137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).