[[5-bromo-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate

C18H22BrFN4O4S2 — CID 146472197

IUPAC[[5-bromo-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate
SMILESCCN[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)N(OC=O)c2nccs2)cc1Br
InChIInChI=1S/C18H22BrFN4O4S2/c1-2-21-14-5-3-4-6-15(14)23-16-10-13(20)17(9-12(16)19)30(26,27)24(28-11-25)18-22-7-8-29-18/h7-11,14-15,21,23H,2-6H2,1H3/t14-,15-/m0/s1
InChIKeyHYHRMXFLJUEQBI-GJZGRUSLSA-N
MW521.43 g/mol
LogP3.66
Rot. Bonds9

About [[5-bromo-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate

[[5-bromo-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate (PubChem CID 146472197) has the molecular formula C18H22BrFN4O4S2 and a molecular weight of 521.43 g/mol. Its IUPAC name is [[5-bromo-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate.

Molecular Properties

Compound Name[[5-bromo-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate
PubChem CID146472197
Molecular FormulaC18H22BrFN4O4S2
Molecular Weight521.43 g/mol
Exact Mass520.02
IUPAC Name[[5-bromo-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate
SMILESCCN[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)N(OC=O)c2nccs2)cc1Br
InChIInChI=1S/C18H22BrFN4O4S2/c1-2-21-14-5-3-4-6-15(14)23-16-10-13(20)17(9-12(16)19)30(26,27)24(28-11-25)18-22-7-8-29-18/h7-11,14-15,21,23H,2-6H2,1H3/t14-,15-/m0/s1
InChIKeyHYHRMXFLJUEQBI-GJZGRUSLSA-N
XLogP3.66
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.43
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[5-bromo-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate?
The IUPAC name of [[5-bromo-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate (CID 146472197) is [[5-bromo-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate.
What is the SMILES notation for [[5-bromo-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate?
The canonical SMILES for [[5-bromo-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate is CCN[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)N(OC=O)c2nccs2)cc1Br.
What is the InChIKey of [[5-bromo-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate?
The InChIKey is HYHRMXFLJUEQBI-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H22BrFN4O4S2/c1-2-21-14-5-3-4-6-15(14)23-16-10-13(20)17(9-12(16)19)30(26,27)24(28-11-25)18-22-7-8-29-18/h7-11,14-15,21,23H,2-6H2,1H3/t14-,15-/m0/s1.
What are the key properties of [[5-bromo-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate?
[[5-bromo-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate has a molecular weight of 521.43 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-bromo-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate is sourced from PubChem (CID 146472197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).