2-[(2-chloro-4-methylphenyl)methylsulfonyl]propan-1-amine

C11H16ClNO2S — CID 106871026

IUPAC2-[(2-chloro-4-methylphenyl)methylsulfonyl]propan-1-amine
SMILESCc1ccc(CS(=O)(=O)C(C)CN)c(Cl)c1
InChIInChI=1S/C11H16ClNO2S/c1-8-3-4-10(11(12)5-8)7-16(14,15)9(2)6-13/h3-5,9H,6-7,13H2,1-2H3
InChIKeyRRWFHROMJBPCJB-UHFFFAOYSA-N
MW261.77 g/mol
LogP1.91
Rot. Bonds4

About 2-[(2-chloro-4-methylphenyl)methylsulfonyl]propan-1-amine

2-[(2-chloro-4-methylphenyl)methylsulfonyl]propan-1-amine (PubChem CID 106871026) has the molecular formula C11H16ClNO2S and a molecular weight of 261.77 g/mol. Its IUPAC name is 2-[(2-chloro-4-methylphenyl)methylsulfonyl]propan-1-amine.

Molecular Properties

Compound Name2-[(2-chloro-4-methylphenyl)methylsulfonyl]propan-1-amine
PubChem CID106871026
Molecular FormulaC11H16ClNO2S
Molecular Weight261.77 g/mol
Exact Mass261.06
IUPAC Name2-[(2-chloro-4-methylphenyl)methylsulfonyl]propan-1-amine
SMILESCc1ccc(CS(=O)(=O)C(C)CN)c(Cl)c1
InChIInChI=1S/C11H16ClNO2S/c1-8-3-4-10(11(12)5-8)7-16(14,15)9(2)6-13/h3-5,9H,6-7,13H2,1-2H3
InChIKeyRRWFHROMJBPCJB-UHFFFAOYSA-N
XLogP1.91
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.77
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-methylphenyl)methylsulfonyl]propan-1-amine?
The IUPAC name of 2-[(2-chloro-4-methylphenyl)methylsulfonyl]propan-1-amine (CID 106871026) is 2-[(2-chloro-4-methylphenyl)methylsulfonyl]propan-1-amine.
What is the SMILES notation for 2-[(2-chloro-4-methylphenyl)methylsulfonyl]propan-1-amine?
The canonical SMILES for 2-[(2-chloro-4-methylphenyl)methylsulfonyl]propan-1-amine is Cc1ccc(CS(=O)(=O)C(C)CN)c(Cl)c1.
What is the InChIKey of 2-[(2-chloro-4-methylphenyl)methylsulfonyl]propan-1-amine?
The InChIKey is RRWFHROMJBPCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2S/c1-8-3-4-10(11(12)5-8)7-16(14,15)9(2)6-13/h3-5,9H,6-7,13H2,1-2H3.
What are the key properties of 2-[(2-chloro-4-methylphenyl)methylsulfonyl]propan-1-amine?
2-[(2-chloro-4-methylphenyl)methylsulfonyl]propan-1-amine has a molecular weight of 261.77 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-methylphenyl)methylsulfonyl]propan-1-amine is sourced from PubChem (CID 106871026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).