2-[2-(chloromethyl)pyrrol-1-yl]sulfonyl-1-N,3-N,5-N-trimethylbenzene-1,3,5-triamine

C14H19ClN4O2S — CID 174369810

IUPAC2-[2-(chloromethyl)pyrrol-1-yl]sulfonyl-1-N,3-N,5-N-trimethylbenzene-1,3,5-triamine
SMILESCNc1cc(NC)c(S(=O)(=O)n2cccc2CCl)c(NC)c1
InChIInChI=1S/C14H19ClN4O2S/c1-16-10-7-12(17-2)14(13(8-10)18-3)22(20,21)19-6-4-5-11(19)9-15/h4-8,16-18H,9H2,1-3H3
InChIKeyNOTDIXYVNBVPMW-UHFFFAOYSA-N
MW342.85 g/mol
LogP2.59
Rot. Bonds6

About 2-[2-(chloromethyl)pyrrol-1-yl]sulfonyl-1-N,3-N,5-N-trimethylbenzene-1,3,5-triamine

2-[2-(chloromethyl)pyrrol-1-yl]sulfonyl-1-N,3-N,5-N-trimethylbenzene-1,3,5-triamine (PubChem CID 174369810) has the molecular formula C14H19ClN4O2S and a molecular weight of 342.85 g/mol. Its IUPAC name is 2-[2-(chloromethyl)pyrrol-1-yl]sulfonyl-1-N,3-N,5-N-trimethylbenzene-1,3,5-triamine.

Molecular Properties

Compound Name2-[2-(chloromethyl)pyrrol-1-yl]sulfonyl-1-N,3-N,5-N-trimethylbenzene-1,3,5-triamine
PubChem CID174369810
Molecular FormulaC14H19ClN4O2S
Molecular Weight342.85 g/mol
Exact Mass342.09
IUPAC Name2-[2-(chloromethyl)pyrrol-1-yl]sulfonyl-1-N,3-N,5-N-trimethylbenzene-1,3,5-triamine
SMILESCNc1cc(NC)c(S(=O)(=O)n2cccc2CCl)c(NC)c1
InChIInChI=1S/C14H19ClN4O2S/c1-16-10-7-12(17-2)14(13(8-10)18-3)22(20,21)19-6-4-5-11(19)9-15/h4-8,16-18H,9H2,1-3H3
InChIKeyNOTDIXYVNBVPMW-UHFFFAOYSA-N
XLogP2.59
TPSA75.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.85
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-(chloromethyl)pyrrol-1-yl]sulfonyl-1-N,3-N,5-N-trimethylbenzene-1,3,5-triamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)pyrrol-1-yl]sulfonyl-1-N,3-N,5-N-trimethylbenzene-1,3,5-triamine?
The IUPAC name of 2-[2-(chloromethyl)pyrrol-1-yl]sulfonyl-1-N,3-N,5-N-trimethylbenzene-1,3,5-triamine (CID 174369810) is 2-[2-(chloromethyl)pyrrol-1-yl]sulfonyl-1-N,3-N,5-N-trimethylbenzene-1,3,5-triamine.
What is the SMILES notation for 2-[2-(chloromethyl)pyrrol-1-yl]sulfonyl-1-N,3-N,5-N-trimethylbenzene-1,3,5-triamine?
The canonical SMILES for 2-[2-(chloromethyl)pyrrol-1-yl]sulfonyl-1-N,3-N,5-N-trimethylbenzene-1,3,5-triamine is CNc1cc(NC)c(S(=O)(=O)n2cccc2CCl)c(NC)c1.
What is the InChIKey of 2-[2-(chloromethyl)pyrrol-1-yl]sulfonyl-1-N,3-N,5-N-trimethylbenzene-1,3,5-triamine?
The InChIKey is NOTDIXYVNBVPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O2S/c1-16-10-7-12(17-2)14(13(8-10)18-3)22(20,21)19-6-4-5-11(19)9-15/h4-8,16-18H,9H2,1-3H3.
What are the key properties of 2-[2-(chloromethyl)pyrrol-1-yl]sulfonyl-1-N,3-N,5-N-trimethylbenzene-1,3,5-triamine?
2-[2-(chloromethyl)pyrrol-1-yl]sulfonyl-1-N,3-N,5-N-trimethylbenzene-1,3,5-triamine has a molecular weight of 342.85 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)pyrrol-1-yl]sulfonyl-1-N,3-N,5-N-trimethylbenzene-1,3,5-triamine is sourced from PubChem (CID 174369810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).