5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-(2-hydroxyethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide

C22H29ClFN5O3S — CID 146883509

IUPAC5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-(2-hydroxyethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CC[C@H](CCO)C2)cc1F
InChIInChI=1S/C22H29ClFN5O3S/c23-16-11-21(33(31,32)28-22-5-8-25-14-26-22)17(24)12-19(16)27-18-3-1-2-4-20(18)29-9-6-15(13-29)7-10-30/h5,8,11-12,14-15,18,20,27,30H,1-4,6-7,9-10,13H2,(H,25,26,28)/t15-,18+,20+/m1/s1
InChIKeySUPMXIZPWMAYAJ-BPAFIMBUSA-N
MW498.02 g/mol
LogP3.50
Rot. Bonds8

About 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-(2-hydroxyethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide

5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-(2-hydroxyethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 146883509) has the molecular formula C22H29ClFN5O3S and a molecular weight of 498.02 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-(2-hydroxyethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-(2-hydroxyethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID146883509
Molecular FormulaC22H29ClFN5O3S
Molecular Weight498.02 g/mol
Exact Mass497.17
IUPAC Name5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-(2-hydroxyethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CC[C@H](CCO)C2)cc1F
InChIInChI=1S/C22H29ClFN5O3S/c23-16-11-21(33(31,32)28-22-5-8-25-14-26-22)17(24)12-19(16)27-18-3-1-2-4-20(18)29-9-6-15(13-29)7-10-30/h5,8,11-12,14-15,18,20,27,30H,1-4,6-7,9-10,13H2,(H,25,26,28)/t15-,18+,20+/m1/s1
InChIKeySUPMXIZPWMAYAJ-BPAFIMBUSA-N
XLogP3.50
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.02
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-(2-hydroxyethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-(2-hydroxyethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-(2-hydroxyethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide (CID 146883509) is 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-(2-hydroxyethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-(2-hydroxyethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-(2-hydroxyethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide is O=S(=O)(Nc1ccncn1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CC[C@H](CCO)C2)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-(2-hydroxyethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is SUPMXIZPWMAYAJ-BPAFIMBUSA-N. The full InChI is InChI=1S/C22H29ClFN5O3S/c23-16-11-21(33(31,32)28-22-5-8-25-14-26-22)17(24)12-19(16)27-18-3-1-2-4-20(18)29-9-6-15(13-29)7-10-30/h5,8,11-12,14-15,18,20,27,30H,1-4,6-7,9-10,13H2,(H,25,26,28)/t15-,18+,20+/m1/s1.
What are the key properties of 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-(2-hydroxyethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-(2-hydroxyethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 498.02 g/mol, XLogP of 3.50, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-(2-hydroxyethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 146883509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).