N-[(2-methoxy-4,5-dimethylphenyl)sulfonylmethyl]cyclopropanamine

Name: N-[(2-methoxy-4,5-dimethylphenyl)sulfonylmethyl]cyclopropanamine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₃H₁₉NO₃S — CID 117036429

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACN-[(2-methoxy-4,5-dimethylphenyl)sulfonylmethyl]cyclopropanamine

SMILESCOc1cc(C)c(C)cc1S(=O)(=O)CNC1CC1

InChIInChI=1S/C13H19NO3S/c1-9-6-12(17-3)13(7-10(9)2)18(15,16)8-14-11-4-5-11/h6-7,11,14H,4-5,8H2,1-3H3

InChIKeyZMFSCGKOJWABMN-UHFFFAOYSA-N

MW269.37 g/mol

LogP1.80

Rot. Bonds5

About N-[(2-methoxy-4,5-dimethylphenyl)sulfonylmethyl]cyclopropanamine

N-[(2-methoxy-4,5-dimethylphenyl)sulfonylmethyl]cyclopropanamine (PubChem CID 117036429) has the molecular formula C₁₃H₁₉NO₃S and a molecular weight of 269.37 g/mol. Its IUPAC name is N-[(2-methoxy-4,5-dimethylphenyl)sulfonylmethyl]cyclopropanamine.

Molecular Properties

Compound Name	N-[(2-methoxy-4,5-dimethylphenyl)sulfonylmethyl]cyclopropanamine
PubChem CID	117036429
Molecular Formula	C₁₃H₁₉NO₃S
Molecular Weight	269.37 g/mol
Exact Mass	269.11
IUPAC Name	N-[(2-methoxy-4,5-dimethylphenyl)sulfonylmethyl]cyclopropanamine
SMILES	COc1cc(C)c(C)cc1S(=O)(=O)CNC1CC1
InChI	InChI=1S/C13H19NO3S/c1-9-6-12(17-3)13(7-10(9)2)18(15,16)8-14-11-4-5-11/h6-7,11,14H,4-5,8H2,1-3H3
InChIKey	ZMFSCGKOJWABMN-UHFFFAOYSA-N
XLogP	1.80
TPSA	55.40 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	18
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	269.37
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-4,5-dimethylphenyl)sulfonylmethyl]cyclopropanamine?

The IUPAC name of N-[(2-methoxy-4,5-dimethylphenyl)sulfonylmethyl]cyclopropanamine (CID 117036429) is N-[(2-methoxy-4,5-dimethylphenyl)sulfonylmethyl]cyclopropanamine.

What is the SMILES notation for N-[(2-methoxy-4,5-dimethylphenyl)sulfonylmethyl]cyclopropanamine?

The canonical SMILES for N-[(2-methoxy-4,5-dimethylphenyl)sulfonylmethyl]cyclopropanamine is COc1cc(C)c(C)cc1S(=O)(=O)CNC1CC1.

What is the InChIKey of N-[(2-methoxy-4,5-dimethylphenyl)sulfonylmethyl]cyclopropanamine?

The InChIKey is ZMFSCGKOJWABMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-9-6-12(17-3)13(7-10(9)2)18(15,16)8-14-11-4-5-11/h6-7,11,14H,4-5,8H2,1-3H3.

What are the key properties of N-[(2-methoxy-4,5-dimethylphenyl)sulfonylmethyl]cyclopropanamine?

N-[(2-methoxy-4,5-dimethylphenyl)sulfonylmethyl]cyclopropanamine has a molecular weight of 269.37 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-methoxy-4,5-dimethylphenyl)sulfonylmethyl]cyclopropanamine is sourced from PubChem (CID 117036429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 117036429 — identifiers, structure, computed properties (public domain)

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