1-(4-bromothiophen-2-yl)sulfonyl-3-[6-[(4-bromothiophen-2-yl)sulfonylcarbamoylamino]hexyl]urea

C16H20Br2N4O6S4 — CID 24968650

IUPAC1-(4-bromothiophen-2-yl)sulfonyl-3-[6-[(4-bromothiophen-2-yl)sulfonylcarbamoylamino]hexyl]urea
SMILESO=C(NCCCCCCNC(=O)NS(=O)(=O)c1cc(Br)cs1)NS(=O)(=O)c1cc(Br)cs1
InChIInChI=1S/C16H20Br2N4O6S4/c17-11-7-13(29-9-11)31(25,26)21-15(23)19-5-3-1-2-4-6-20-16(24)22-32(27,28)14-8-12(18)10-30-14/h7-10H,1-6H2,(H2,19,21,23)(H2,20,22,24)
InChIKeyYLLHXVSZNYOMDR-UHFFFAOYSA-N
MW652.43 g/mol
LogP3.57
Rot. Bonds11

About 1-(4-bromothiophen-2-yl)sulfonyl-3-[6-[(4-bromothiophen-2-yl)sulfonylcarbamoylamino]hexyl]urea

1-(4-bromothiophen-2-yl)sulfonyl-3-[6-[(4-bromothiophen-2-yl)sulfonylcarbamoylamino]hexyl]urea (PubChem CID 24968650) has the molecular formula C16H20Br2N4O6S4 and a molecular weight of 652.43 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)sulfonyl-3-[6-[(4-bromothiophen-2-yl)sulfonylcarbamoylamino]hexyl]urea.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)sulfonyl-3-[6-[(4-bromothiophen-2-yl)sulfonylcarbamoylamino]hexyl]urea
PubChem CID24968650
Molecular FormulaC16H20Br2N4O6S4
Molecular Weight652.43 g/mol
Exact Mass649.86
IUPAC Name1-(4-bromothiophen-2-yl)sulfonyl-3-[6-[(4-bromothiophen-2-yl)sulfonylcarbamoylamino]hexyl]urea
SMILESO=C(NCCCCCCNC(=O)NS(=O)(=O)c1cc(Br)cs1)NS(=O)(=O)c1cc(Br)cs1
InChIInChI=1S/C16H20Br2N4O6S4/c17-11-7-13(29-9-11)31(25,26)21-15(23)19-5-3-1-2-4-6-20-16(24)22-32(27,28)14-8-12(18)10-30-14/h7-10H,1-6H2,(H2,19,21,23)(H2,20,22,24)
InChIKeyYLLHXVSZNYOMDR-UHFFFAOYSA-N
XLogP3.57
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.43
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 1-(4-bromothiophen-2-yl)sulfonyl-3-[6-[(4-bromothiophen-2-yl)sulfonylcarbamoylamino]hexyl]urea?
The IUPAC name of 1-(4-bromothiophen-2-yl)sulfonyl-3-[6-[(4-bromothiophen-2-yl)sulfonylcarbamoylamino]hexyl]urea (CID 24968650) is 1-(4-bromothiophen-2-yl)sulfonyl-3-[6-[(4-bromothiophen-2-yl)sulfonylcarbamoylamino]hexyl]urea.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)sulfonyl-3-[6-[(4-bromothiophen-2-yl)sulfonylcarbamoylamino]hexyl]urea?
The canonical SMILES for 1-(4-bromothiophen-2-yl)sulfonyl-3-[6-[(4-bromothiophen-2-yl)sulfonylcarbamoylamino]hexyl]urea is O=C(NCCCCCCNC(=O)NS(=O)(=O)c1cc(Br)cs1)NS(=O)(=O)c1cc(Br)cs1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)sulfonyl-3-[6-[(4-bromothiophen-2-yl)sulfonylcarbamoylamino]hexyl]urea?
The InChIKey is YLLHXVSZNYOMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Br2N4O6S4/c17-11-7-13(29-9-11)31(25,26)21-15(23)19-5-3-1-2-4-6-20-16(24)22-32(27,28)14-8-12(18)10-30-14/h7-10H,1-6H2,(H2,19,21,23)(H2,20,22,24).
What are the key properties of 1-(4-bromothiophen-2-yl)sulfonyl-3-[6-[(4-bromothiophen-2-yl)sulfonylcarbamoylamino]hexyl]urea?
1-(4-bromothiophen-2-yl)sulfonyl-3-[6-[(4-bromothiophen-2-yl)sulfonylcarbamoylamino]hexyl]urea has a molecular weight of 652.43 g/mol, XLogP of 3.57, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)sulfonyl-3-[6-[(4-bromothiophen-2-yl)sulfonylcarbamoylamino]hexyl]urea is sourced from PubChem (CID 24968650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).