1-(2-chloroethyl)-3-[2-(thiophen-2-ylsulfonylamino)phenyl]urea

C13H14ClN3O3S2 — CID 2344104

IUPAC1-(2-chloroethyl)-3-[2-(thiophen-2-ylsulfonylamino)phenyl]urea
SMILESO=C(NCCCl)Nc1ccccc1NS(=O)(=O)c1cccs1
InChIInChI=1S/C13H14ClN3O3S2/c14-7-8-15-13(18)16-10-4-1-2-5-11(10)17-22(19,20)12-6-3-9-21-12/h1-6,9,17H,7-8H2,(H2,15,16,18)
InChIKeyLLVAVJNOIMOWFL-UHFFFAOYSA-N
MW359.86 g/mol
LogP2.91
Rot. Bonds6

About 1-(2-chloroethyl)-3-[2-(thiophen-2-ylsulfonylamino)phenyl]urea

1-(2-chloroethyl)-3-[2-(thiophen-2-ylsulfonylamino)phenyl]urea (PubChem CID 2344104) has the molecular formula C13H14ClN3O3S2 and a molecular weight of 359.86 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[2-(thiophen-2-ylsulfonylamino)phenyl]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[2-(thiophen-2-ylsulfonylamino)phenyl]urea
PubChem CID2344104
Molecular FormulaC13H14ClN3O3S2
Molecular Weight359.86 g/mol
Exact Mass359.02
IUPAC Name1-(2-chloroethyl)-3-[2-(thiophen-2-ylsulfonylamino)phenyl]urea
SMILESO=C(NCCCl)Nc1ccccc1NS(=O)(=O)c1cccs1
InChIInChI=1S/C13H14ClN3O3S2/c14-7-8-15-13(18)16-10-4-1-2-5-11(10)17-22(19,20)12-6-3-9-21-12/h1-6,9,17H,7-8H2,(H2,15,16,18)
InChIKeyLLVAVJNOIMOWFL-UHFFFAOYSA-N
XLogP2.91
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-chloroethyl)-3-[2-(thiophen-2-ylsulfonylamino)phenyl]urea?
The IUPAC name of 1-(2-chloroethyl)-3-[2-(thiophen-2-ylsulfonylamino)phenyl]urea (CID 2344104) is 1-(2-chloroethyl)-3-[2-(thiophen-2-ylsulfonylamino)phenyl]urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[2-(thiophen-2-ylsulfonylamino)phenyl]urea?
The canonical SMILES for 1-(2-chloroethyl)-3-[2-(thiophen-2-ylsulfonylamino)phenyl]urea is O=C(NCCCl)Nc1ccccc1NS(=O)(=O)c1cccs1.
What is the InChIKey of 1-(2-chloroethyl)-3-[2-(thiophen-2-ylsulfonylamino)phenyl]urea?
The InChIKey is LLVAVJNOIMOWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3S2/c14-7-8-15-13(18)16-10-4-1-2-5-11(10)17-22(19,20)12-6-3-9-21-12/h1-6,9,17H,7-8H2,(H2,15,16,18).
What are the key properties of 1-(2-chloroethyl)-3-[2-(thiophen-2-ylsulfonylamino)phenyl]urea?
1-(2-chloroethyl)-3-[2-(thiophen-2-ylsulfonylamino)phenyl]urea has a molecular weight of 359.86 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[2-(thiophen-2-ylsulfonylamino)phenyl]urea is sourced from PubChem (CID 2344104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).