2-[[(1S,2S)-2-[2-bromo-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]amino]ethyl formate

C18H22BrFN4O4S2 — CID 134459152

IUPAC2-[[(1S,2S)-2-[2-bromo-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]amino]ethyl formate
SMILESO=COCCN[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Br
InChIInChI=1S/C18H22BrFN4O4S2/c19-12-9-17(30(26,27)24-18-22-6-8-29-18)13(20)10-16(12)23-15-4-2-1-3-14(15)21-5-7-28-11-25/h6,8-11,14-15,21,23H,1-5,7H2,(H,22,24)/t14-,15-/m0/s1
InChIKeyDQTYGNUVXQVSMG-GJZGRUSLSA-N
MW521.43 g/mol
LogP3.33
Rot. Bonds10

About 2-[[(1S,2S)-2-[2-bromo-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]amino]ethyl formate

2-[[(1S,2S)-2-[2-bromo-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]amino]ethyl formate (PubChem CID 134459152) has the molecular formula C18H22BrFN4O4S2 and a molecular weight of 521.43 g/mol. Its IUPAC name is 2-[[(1S,2S)-2-[2-bromo-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]amino]ethyl formate.

Molecular Properties

Compound Name2-[[(1S,2S)-2-[2-bromo-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]amino]ethyl formate
PubChem CID134459152
Molecular FormulaC18H22BrFN4O4S2
Molecular Weight521.43 g/mol
Exact Mass520.02
IUPAC Name2-[[(1S,2S)-2-[2-bromo-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]amino]ethyl formate
SMILESO=COCCN[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Br
InChIInChI=1S/C18H22BrFN4O4S2/c19-12-9-17(30(26,27)24-18-22-6-8-29-18)13(20)10-16(12)23-15-4-2-1-3-14(15)21-5-7-28-11-25/h6,8-11,14-15,21,23H,1-5,7H2,(H,22,24)/t14-,15-/m0/s1
InChIKeyDQTYGNUVXQVSMG-GJZGRUSLSA-N
XLogP3.33
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.43
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S)-2-[2-bromo-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]amino]ethyl formate?
The IUPAC name of 2-[[(1S,2S)-2-[2-bromo-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]amino]ethyl formate (CID 134459152) is 2-[[(1S,2S)-2-[2-bromo-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]amino]ethyl formate.
What is the SMILES notation for 2-[[(1S,2S)-2-[2-bromo-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]amino]ethyl formate?
The canonical SMILES for 2-[[(1S,2S)-2-[2-bromo-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]amino]ethyl formate is O=COCCN[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Br.
What is the InChIKey of 2-[[(1S,2S)-2-[2-bromo-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]amino]ethyl formate?
The InChIKey is DQTYGNUVXQVSMG-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H22BrFN4O4S2/c19-12-9-17(30(26,27)24-18-22-6-8-29-18)13(20)10-16(12)23-15-4-2-1-3-14(15)21-5-7-28-11-25/h6,8-11,14-15,21,23H,1-5,7H2,(H,22,24)/t14-,15-/m0/s1.
What are the key properties of 2-[[(1S,2S)-2-[2-bromo-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]amino]ethyl formate?
2-[[(1S,2S)-2-[2-bromo-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]amino]ethyl formate has a molecular weight of 521.43 g/mol, XLogP of 3.33, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S)-2-[2-bromo-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]cyclohexyl]amino]ethyl formate is sourced from PubChem (CID 134459152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).