1-(2-chloroethylsulfonyl)-3-[[3-(2-chloroethylsulfonyl)-2-hydroxypropyl]amino]propan-2-ol

C10H21Cl2NO6S2 — CID 19883903

IUPAC1-(2-chloroethylsulfonyl)-3-[[3-(2-chloroethylsulfonyl)-2-hydroxypropyl]amino]propan-2-ol
SMILESO=S(=O)(CCCl)CC(O)CNCC(O)CS(=O)(=O)CCCl
InChIInChI=1S/C10H21Cl2NO6S2/c11-1-3-20(16,17)7-9(14)5-13-6-10(15)8-21(18,19)4-2-12/h9-10,13-15H,1-8H2
InChIKeyRJWRDVGRGIFGMX-UHFFFAOYSA-N
MW386.32 g/mol
LogP-1.39
Rot. Bonds12

About 1-(2-chloroethylsulfonyl)-3-[[3-(2-chloroethylsulfonyl)-2-hydroxypropyl]amino]propan-2-ol

1-(2-chloroethylsulfonyl)-3-[[3-(2-chloroethylsulfonyl)-2-hydroxypropyl]amino]propan-2-ol (PubChem CID 19883903) has the molecular formula C10H21Cl2NO6S2 and a molecular weight of 386.32 g/mol. Its IUPAC name is 1-(2-chloroethylsulfonyl)-3-[[3-(2-chloroethylsulfonyl)-2-hydroxypropyl]amino]propan-2-ol.

Molecular Properties

Compound Name1-(2-chloroethylsulfonyl)-3-[[3-(2-chloroethylsulfonyl)-2-hydroxypropyl]amino]propan-2-ol
PubChem CID19883903
Molecular FormulaC10H21Cl2NO6S2
Molecular Weight386.32 g/mol
Exact Mass385.02
IUPAC Name1-(2-chloroethylsulfonyl)-3-[[3-(2-chloroethylsulfonyl)-2-hydroxypropyl]amino]propan-2-ol
SMILESO=S(=O)(CCCl)CC(O)CNCC(O)CS(=O)(=O)CCCl
InChIInChI=1S/C10H21Cl2NO6S2/c11-1-3-20(16,17)7-9(14)5-13-6-10(15)8-21(18,19)4-2-12/h9-10,13-15H,1-8H2
InChIKeyRJWRDVGRGIFGMX-UHFFFAOYSA-N
XLogP-1.39
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 5-1.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 1-(2-chloroethylsulfonyl)-3-[[3-(2-chloroethylsulfonyl)-2-hydroxypropyl]amino]propan-2-ol?
The IUPAC name of 1-(2-chloroethylsulfonyl)-3-[[3-(2-chloroethylsulfonyl)-2-hydroxypropyl]amino]propan-2-ol (CID 19883903) is 1-(2-chloroethylsulfonyl)-3-[[3-(2-chloroethylsulfonyl)-2-hydroxypropyl]amino]propan-2-ol.
What is the SMILES notation for 1-(2-chloroethylsulfonyl)-3-[[3-(2-chloroethylsulfonyl)-2-hydroxypropyl]amino]propan-2-ol?
The canonical SMILES for 1-(2-chloroethylsulfonyl)-3-[[3-(2-chloroethylsulfonyl)-2-hydroxypropyl]amino]propan-2-ol is O=S(=O)(CCCl)CC(O)CNCC(O)CS(=O)(=O)CCCl.
What is the InChIKey of 1-(2-chloroethylsulfonyl)-3-[[3-(2-chloroethylsulfonyl)-2-hydroxypropyl]amino]propan-2-ol?
The InChIKey is RJWRDVGRGIFGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21Cl2NO6S2/c11-1-3-20(16,17)7-9(14)5-13-6-10(15)8-21(18,19)4-2-12/h9-10,13-15H,1-8H2.
What are the key properties of 1-(2-chloroethylsulfonyl)-3-[[3-(2-chloroethylsulfonyl)-2-hydroxypropyl]amino]propan-2-ol?
1-(2-chloroethylsulfonyl)-3-[[3-(2-chloroethylsulfonyl)-2-hydroxypropyl]amino]propan-2-ol has a molecular weight of 386.32 g/mol, XLogP of -1.39, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethylsulfonyl)-3-[[3-(2-chloroethylsulfonyl)-2-hydroxypropyl]amino]propan-2-ol is sourced from PubChem (CID 19883903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).