2-chloro-5-fluoro-N-[(1S,2S)-2-piperidin-1-ylcyclohexyl]-4-(1,3-thiazol-2-ylmethylsulfonyl)aniline

C21H27ClFN3O2S2 — CID 159193800

IUPAC2-chloro-5-fluoro-N-[(1S,2S)-2-piperidin-1-ylcyclohexyl]-4-(1,3-thiazol-2-ylmethylsulfonyl)aniline
SMILESO=S(=O)(Cc1nccs1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCCCC2)cc1F
InChIInChI=1S/C21H27ClFN3O2S2/c22-15-12-20(30(27,28)14-21-24-8-11-29-21)16(23)13-18(15)25-17-6-2-3-7-19(17)26-9-4-1-5-10-26/h8,11-13,17,19,25H,1-7,9-10,14H2/t17-,19-/m0/s1
InChIKeyKOKKLDJECNIMQO-HKUYNNGSSA-N
MW472.05 g/mol
LogP5.12
Rot. Bonds6

About 2-chloro-5-fluoro-N-[(1S,2S)-2-piperidin-1-ylcyclohexyl]-4-(1,3-thiazol-2-ylmethylsulfonyl)aniline

2-chloro-5-fluoro-N-[(1S,2S)-2-piperidin-1-ylcyclohexyl]-4-(1,3-thiazol-2-ylmethylsulfonyl)aniline (PubChem CID 159193800) has the molecular formula C21H27ClFN3O2S2 and a molecular weight of 472.05 g/mol. Its IUPAC name is 2-chloro-5-fluoro-N-[(1S,2S)-2-piperidin-1-ylcyclohexyl]-4-(1,3-thiazol-2-ylmethylsulfonyl)aniline.

Molecular Properties

Compound Name2-chloro-5-fluoro-N-[(1S,2S)-2-piperidin-1-ylcyclohexyl]-4-(1,3-thiazol-2-ylmethylsulfonyl)aniline
PubChem CID159193800
Molecular FormulaC21H27ClFN3O2S2
Molecular Weight472.05 g/mol
Exact Mass471.12
IUPAC Name2-chloro-5-fluoro-N-[(1S,2S)-2-piperidin-1-ylcyclohexyl]-4-(1,3-thiazol-2-ylmethylsulfonyl)aniline
SMILESO=S(=O)(Cc1nccs1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCCCC2)cc1F
InChIInChI=1S/C21H27ClFN3O2S2/c22-15-12-20(30(27,28)14-21-24-8-11-29-21)16(23)13-18(15)25-17-6-2-3-7-19(17)26-9-4-1-5-10-26/h8,11-13,17,19,25H,1-7,9-10,14H2/t17-,19-/m0/s1
InChIKeyKOKKLDJECNIMQO-HKUYNNGSSA-N
XLogP5.12
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.05
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-N-[(1S,2S)-2-piperidin-1-ylcyclohexyl]-4-(1,3-thiazol-2-ylmethylsulfonyl)aniline?
The IUPAC name of 2-chloro-5-fluoro-N-[(1S,2S)-2-piperidin-1-ylcyclohexyl]-4-(1,3-thiazol-2-ylmethylsulfonyl)aniline (CID 159193800) is 2-chloro-5-fluoro-N-[(1S,2S)-2-piperidin-1-ylcyclohexyl]-4-(1,3-thiazol-2-ylmethylsulfonyl)aniline.
What is the SMILES notation for 2-chloro-5-fluoro-N-[(1S,2S)-2-piperidin-1-ylcyclohexyl]-4-(1,3-thiazol-2-ylmethylsulfonyl)aniline?
The canonical SMILES for 2-chloro-5-fluoro-N-[(1S,2S)-2-piperidin-1-ylcyclohexyl]-4-(1,3-thiazol-2-ylmethylsulfonyl)aniline is O=S(=O)(Cc1nccs1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCCCC2)cc1F.
What is the InChIKey of 2-chloro-5-fluoro-N-[(1S,2S)-2-piperidin-1-ylcyclohexyl]-4-(1,3-thiazol-2-ylmethylsulfonyl)aniline?
The InChIKey is KOKKLDJECNIMQO-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H27ClFN3O2S2/c22-15-12-20(30(27,28)14-21-24-8-11-29-21)16(23)13-18(15)25-17-6-2-3-7-19(17)26-9-4-1-5-10-26/h8,11-13,17,19,25H,1-7,9-10,14H2/t17-,19-/m0/s1.
What are the key properties of 2-chloro-5-fluoro-N-[(1S,2S)-2-piperidin-1-ylcyclohexyl]-4-(1,3-thiazol-2-ylmethylsulfonyl)aniline?
2-chloro-5-fluoro-N-[(1S,2S)-2-piperidin-1-ylcyclohexyl]-4-(1,3-thiazol-2-ylmethylsulfonyl)aniline has a molecular weight of 472.05 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-N-[(1S,2S)-2-piperidin-1-ylcyclohexyl]-4-(1,3-thiazol-2-ylmethylsulfonyl)aniline is sourced from PubChem (CID 159193800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).