N-(benzylsulfonylmethyl)propan-1-amine

C11H17NO2S — CID 173193480

IUPACN-(benzylsulfonylmethyl)propan-1-amine
SMILESCCCNCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C11H17NO2S/c1-2-8-12-10-15(13,14)9-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3
InChIKeyCHKKHYKBGSSZMA-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.56
Rot. Bonds6

About N-(benzylsulfonylmethyl)propan-1-amine

N-(benzylsulfonylmethyl)propan-1-amine (PubChem CID 173193480) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is N-(benzylsulfonylmethyl)propan-1-amine.

Molecular Properties

Compound NameN-(benzylsulfonylmethyl)propan-1-amine
PubChem CID173193480
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC NameN-(benzylsulfonylmethyl)propan-1-amine
SMILESCCCNCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C11H17NO2S/c1-2-8-12-10-15(13,14)9-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3
InChIKeyCHKKHYKBGSSZMA-UHFFFAOYSA-N
XLogP1.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(benzylsulfonylmethyl)propan-1-amine?
The IUPAC name of N-(benzylsulfonylmethyl)propan-1-amine (CID 173193480) is N-(benzylsulfonylmethyl)propan-1-amine.
What is the SMILES notation for N-(benzylsulfonylmethyl)propan-1-amine?
The canonical SMILES for N-(benzylsulfonylmethyl)propan-1-amine is CCCNCS(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-(benzylsulfonylmethyl)propan-1-amine?
The InChIKey is CHKKHYKBGSSZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-2-8-12-10-15(13,14)9-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3.
What are the key properties of N-(benzylsulfonylmethyl)propan-1-amine?
N-(benzylsulfonylmethyl)propan-1-amine has a molecular weight of 227.33 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylsulfonylmethyl)propan-1-amine is sourced from PubChem (CID 173193480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).