N-(2-chloro-4-iodophenyl)-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide

C13H15ClIN3O2S — CID 106006784

IUPACN-(2-chloro-4-iodophenyl)-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide
SMILESCNCc1cc(S(=O)(=O)Nc2ccc(I)cc2Cl)cn1C
InChIInChI=1S/C13H15ClIN3O2S/c1-16-7-10-6-11(8-18(10)2)21(19,20)17-13-4-3-9(15)5-12(13)14/h3-6,8,16-17H,7H2,1-2H3
InChIKeyKBHHOUSSCMANLZ-UHFFFAOYSA-N
MW439.71 g/mol
LogP2.80
Rot. Bonds5

About N-(2-chloro-4-iodophenyl)-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide

N-(2-chloro-4-iodophenyl)-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide (PubChem CID 106006784) has the molecular formula C13H15ClIN3O2S and a molecular weight of 439.71 g/mol. Its IUPAC name is N-(2-chloro-4-iodophenyl)-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-(2-chloro-4-iodophenyl)-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide
PubChem CID106006784
Molecular FormulaC13H15ClIN3O2S
Molecular Weight439.71 g/mol
Exact Mass438.96
IUPAC NameN-(2-chloro-4-iodophenyl)-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide
SMILESCNCc1cc(S(=O)(=O)Nc2ccc(I)cc2Cl)cn1C
InChIInChI=1S/C13H15ClIN3O2S/c1-16-7-10-6-11(8-18(10)2)21(19,20)17-13-4-3-9(15)5-12(13)14/h3-6,8,16-17H,7H2,1-2H3
InChIKeyKBHHOUSSCMANLZ-UHFFFAOYSA-N
XLogP2.80
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.71
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-5-methylphenyl)-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide
CID 106087626
N-(2-chloro-4-iodophenyl)-3-(methylaminomethyl)benzenesulfonamide
CID 106006523
N-(2,4-dichlorophenyl)-5-(hydroxymethyl)-1-methylpyrrole-3-sulfonamide
CID 107372024
N-(2-chloro-4-iodophenyl)-4-methylbenzenesulfonamide
CID 39875442
N-(3-fluorophenyl)-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide
CID 106060661
3-amino-N-(2-chloro-4-iodophenyl)-4-ethylbenzenesulfonamide
CID 107605493
N-(4-chlorophenyl)-5-(ethylaminomethyl)-1-methylpyrrole-3-sulfonamide
CID 106060823
N-(3-fluoro-5-methylphenyl)-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide
CID 106070494
5-amino-N-(2-chloro-4-iodophenyl)-3-methylimidazole-4-sulfonamide
CID 107605475
1-methyl-5-(methylaminomethyl)-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide
CID 106063695
N-(2-chloro-4-iodophenyl)-1H-pyrazole-4-sulfonamide
CID 47364015
1-methyl-5-(methylaminomethyl)-N-[(1-methylimidazol-2-yl)methyl]pyrrole-3-sulfonamide
CID 106062551

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-iodophenyl)-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide?
The IUPAC name of N-(2-chloro-4-iodophenyl)-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide (CID 106006784) is N-(2-chloro-4-iodophenyl)-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide.
What is the SMILES notation for N-(2-chloro-4-iodophenyl)-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide?
The canonical SMILES for N-(2-chloro-4-iodophenyl)-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide is CNCc1cc(S(=O)(=O)Nc2ccc(I)cc2Cl)cn1C.
What is the InChIKey of N-(2-chloro-4-iodophenyl)-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide?
The InChIKey is KBHHOUSSCMANLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClIN3O2S/c1-16-7-10-6-11(8-18(10)2)21(19,20)17-13-4-3-9(15)5-12(13)14/h3-6,8,16-17H,7H2,1-2H3.
What are the key properties of N-(2-chloro-4-iodophenyl)-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide?
N-(2-chloro-4-iodophenyl)-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide has a molecular weight of 439.71 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-iodophenyl)-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide is sourced from PubChem (CID 106006784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).