5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzenesulfonamide

C20H25ClFN5O2S — CID 134429588

IUPAC5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCCC2)cc1F
InChIInChI=1S/C20H25ClFN5O2S/c21-14-11-19(30(28,29)26-20-7-8-23-13-24-20)15(22)12-17(14)25-16-5-1-2-6-18(16)27-9-3-4-10-27/h7-8,11-13,16,18,25H,1-6,9-10H2,(H,23,24,26)/t16-,18-/m0/s1
InChIKeyFDBYEGQTYKOWMU-WMZOPIPTSA-N
MW453.97 g/mol
LogP3.89
Rot. Bonds6

About 5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzenesulfonamide

5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzenesulfonamide (PubChem CID 134429588) has the molecular formula C20H25ClFN5O2S and a molecular weight of 453.97 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzenesulfonamide
PubChem CID134429588
Molecular FormulaC20H25ClFN5O2S
Molecular Weight453.97 g/mol
Exact Mass453.14
IUPAC Name5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCCC2)cc1F
InChIInChI=1S/C20H25ClFN5O2S/c21-14-11-19(30(28,29)26-20-7-8-23-13-24-20)15(22)12-17(14)25-16-5-1-2-6-18(16)27-9-3-4-10-27/h7-8,11-13,16,18,25H,1-6,9-10H2,(H,23,24,26)/t16-,18-/m0/s1
InChIKeyFDBYEGQTYKOWMU-WMZOPIPTSA-N
XLogP3.89
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzenesulfonamide (CID 134429588) is 5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzenesulfonamide is O=S(=O)(Nc1ccncn1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCCC2)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzenesulfonamide?
The InChIKey is FDBYEGQTYKOWMU-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H25ClFN5O2S/c21-14-11-19(30(28,29)26-20-7-8-23-13-24-20)15(22)12-17(14)25-16-5-1-2-6-18(16)27-9-3-4-10-27/h7-8,11-13,16,18,25H,1-6,9-10H2,(H,23,24,26)/t16-,18-/m0/s1.
What are the key properties of 5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzenesulfonamide?
5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzenesulfonamide has a molecular weight of 453.97 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzenesulfonamide is sourced from PubChem (CID 134429588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).