2,3-bis(2-chloroethylsulfonyl)propan-1-amine

C7H15Cl2NO4S2 — CID 19915390

IUPAC2,3-bis(2-chloroethylsulfonyl)propan-1-amine
SMILESNCC(CS(=O)(=O)CCCl)S(=O)(=O)CCCl
InChIInChI=1S/C7H15Cl2NO4S2/c8-1-3-15(11,12)6-7(5-10)16(13,14)4-2-9/h7H,1-6,10H2
InChIKeyKDWAHLCLUFCSPR-UHFFFAOYSA-N
MW312.24 g/mol
LogP-0.38
Rot. Bonds8

About 2,3-bis(2-chloroethylsulfonyl)propan-1-amine

2,3-bis(2-chloroethylsulfonyl)propan-1-amine (PubChem CID 19915390) has the molecular formula C7H15Cl2NO4S2 and a molecular weight of 312.24 g/mol. Its IUPAC name is 2,3-bis(2-chloroethylsulfonyl)propan-1-amine.

Molecular Properties

Compound Name2,3-bis(2-chloroethylsulfonyl)propan-1-amine
PubChem CID19915390
Molecular FormulaC7H15Cl2NO4S2
Molecular Weight312.24 g/mol
Exact Mass310.98
IUPAC Name2,3-bis(2-chloroethylsulfonyl)propan-1-amine
SMILESNCC(CS(=O)(=O)CCCl)S(=O)(=O)CCCl
InChIInChI=1S/C7H15Cl2NO4S2/c8-1-3-15(11,12)6-7(5-10)16(13,14)4-2-9/h7H,1-6,10H2
InChIKeyKDWAHLCLUFCSPR-UHFFFAOYSA-N
XLogP-0.38
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2-chloroethylsulfonyl)propan-1-amine?
The IUPAC name of 2,3-bis(2-chloroethylsulfonyl)propan-1-amine (CID 19915390) is 2,3-bis(2-chloroethylsulfonyl)propan-1-amine.
What is the SMILES notation for 2,3-bis(2-chloroethylsulfonyl)propan-1-amine?
The canonical SMILES for 2,3-bis(2-chloroethylsulfonyl)propan-1-amine is NCC(CS(=O)(=O)CCCl)S(=O)(=O)CCCl.
What is the InChIKey of 2,3-bis(2-chloroethylsulfonyl)propan-1-amine?
The InChIKey is KDWAHLCLUFCSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15Cl2NO4S2/c8-1-3-15(11,12)6-7(5-10)16(13,14)4-2-9/h7H,1-6,10H2.
What are the key properties of 2,3-bis(2-chloroethylsulfonyl)propan-1-amine?
2,3-bis(2-chloroethylsulfonyl)propan-1-amine has a molecular weight of 312.24 g/mol, XLogP of -0.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2-chloroethylsulfonyl)propan-1-amine is sourced from PubChem (CID 19915390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).