[[5-chloro-2-fluoro-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]phenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate

C21H26ClFN4O4S2 — CID 146472200

IUPAC[[5-chloro-2-fluoro-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]phenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate
SMILESO=CON(c1nccs1)S(=O)(=O)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCCCC2)cc1F
InChIInChI=1S/C21H26ClFN4O4S2/c22-15-12-20(33(29,30)27(31-14-28)21-24-8-11-32-21)16(23)13-18(15)25-17-6-2-3-7-19(17)26-9-4-1-5-10-26/h8,11-14,17,19,25H,1-7,9-10H2/t17-,19-/m0/s1
InChIKeyUBXSYWBDAAZZML-HKUYNNGSSA-N
MW517.05 g/mol
LogP4.43
Rot. Bonds8

About [[5-chloro-2-fluoro-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]phenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate

[[5-chloro-2-fluoro-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]phenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate (PubChem CID 146472200) has the molecular formula C21H26ClFN4O4S2 and a molecular weight of 517.05 g/mol. Its IUPAC name is [[5-chloro-2-fluoro-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]phenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate.

Molecular Properties

Compound Name[[5-chloro-2-fluoro-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]phenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate
PubChem CID146472200
Molecular FormulaC21H26ClFN4O4S2
Molecular Weight517.05 g/mol
Exact Mass516.11
IUPAC Name[[5-chloro-2-fluoro-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]phenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate
SMILESO=CON(c1nccs1)S(=O)(=O)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCCCC2)cc1F
InChIInChI=1S/C21H26ClFN4O4S2/c22-15-12-20(33(29,30)27(31-14-28)21-24-8-11-32-21)16(23)13-18(15)25-17-6-2-3-7-19(17)26-9-4-1-5-10-26/h8,11-14,17,19,25H,1-7,9-10H2/t17-,19-/m0/s1
InChIKeyUBXSYWBDAAZZML-HKUYNNGSSA-N
XLogP4.43
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.05
LogP ≤ 54.43
H-Bond Donors ≤ 51
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-chloro-2-fluoro-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]phenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate?
The IUPAC name of [[5-chloro-2-fluoro-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]phenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate (CID 146472200) is [[5-chloro-2-fluoro-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]phenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate.
What is the SMILES notation for [[5-chloro-2-fluoro-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]phenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate?
The canonical SMILES for [[5-chloro-2-fluoro-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]phenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate is O=CON(c1nccs1)S(=O)(=O)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCCCC2)cc1F.
What is the InChIKey of [[5-chloro-2-fluoro-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]phenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate?
The InChIKey is UBXSYWBDAAZZML-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H26ClFN4O4S2/c22-15-12-20(33(29,30)27(31-14-28)21-24-8-11-32-21)16(23)13-18(15)25-17-6-2-3-7-19(17)26-9-4-1-5-10-26/h8,11-14,17,19,25H,1-7,9-10H2/t17-,19-/m0/s1.
What are the key properties of [[5-chloro-2-fluoro-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]phenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate?
[[5-chloro-2-fluoro-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]phenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate has a molecular weight of 517.05 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-chloro-2-fluoro-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]phenyl]sulfonyl-(1,3-thiazol-2-yl)amino] formate is sourced from PubChem (CID 146472200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).