2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]aniline

C21H26ClFN4O2S — CID 157321017

IUPAC2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]aniline
SMILESO=S(=O)(Cc1ccncn1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCCC2)cc1F
InChIInChI=1S/C21H26ClFN4O2S/c22-16-11-21(30(28,29)13-15-7-8-24-14-25-15)17(23)12-19(16)26-18-5-1-2-6-20(18)27-9-3-4-10-27/h7-8,11-12,14,18,20,26H,1-6,9-10,13H2/t18-,20-/m0/s1
InChIKeyBEDVTOUXHVUEPL-ICSRJNTNSA-N
MW452.98 g/mol
LogP4.06
Rot. Bonds6

About 2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]aniline

2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]aniline (PubChem CID 157321017) has the molecular formula C21H26ClFN4O2S and a molecular weight of 452.98 g/mol. Its IUPAC name is 2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]aniline.

Molecular Properties

Compound Name2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]aniline
PubChem CID157321017
Molecular FormulaC21H26ClFN4O2S
Molecular Weight452.98 g/mol
Exact Mass452.14
IUPAC Name2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]aniline
SMILESO=S(=O)(Cc1ccncn1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCCC2)cc1F
InChIInChI=1S/C21H26ClFN4O2S/c22-16-11-21(30(28,29)13-15-7-8-24-14-25-15)17(23)12-19(16)26-18-5-1-2-6-20(18)27-9-3-4-10-27/h7-8,11-12,14,18,20,26H,1-6,9-10,13H2/t18-,20-/m0/s1
InChIKeyBEDVTOUXHVUEPL-ICSRJNTNSA-N
XLogP4.06
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.98
LogP ≤ 54.06
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-4-(pyrimidin-4-ylmethylsulfonyl)-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]aniline?
The IUPAC name of 2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]aniline (CID 157321017) is 2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]aniline.
What is the SMILES notation for 2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]aniline?
The canonical SMILES for 2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]aniline is O=S(=O)(Cc1ccncn1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCCC2)cc1F.
What is the InChIKey of 2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]aniline?
The InChIKey is BEDVTOUXHVUEPL-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H26ClFN4O2S/c22-16-11-21(30(28,29)13-15-7-8-24-14-25-15)17(23)12-19(16)26-18-5-1-2-6-20(18)27-9-3-4-10-27/h7-8,11-12,14,18,20,26H,1-6,9-10,13H2/t18-,20-/m0/s1.
What are the key properties of 2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]aniline?
2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]aniline has a molecular weight of 452.98 g/mol, XLogP of 4.06, 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-4-(pyrimidin-4-ylmethylsulfonyl)-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]aniline is sourced from PubChem (CID 157321017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).