4-[[(4S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

C28H33ClF4N6O3S — CID 139448856

IUPAC4-[[(4S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCC(C)[C@H](N)C(O)NC1C[C@@H](c2cccc(C(F)(F)F)c2)CCC1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C28H33ClF4N6O3S/c1-15(2)26(34)27(40)38-23-11-17(16-4-3-5-18(10-16)28(31,32)33)6-7-21(23)37-22-13-20(30)24(12-19(22)29)43(41,42)39-25-8-9-35-14-36-25/h3-5,8-10,12-15,17,21,23,26-27,37-38,40H,6-7,11,34H2,1-2H3,(H,35,36,39)/t17-,21?,23?,26-,27?/m0/s1
InChIKeyAFQMHABPJILOQU-NTQOVJQCSA-N
MW645.12 g/mol
LogP5.10
Rot. Bonds10

About 4-[[(4S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

4-[[(4S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 139448856) has the molecular formula C28H33ClF4N6O3S and a molecular weight of 645.12 g/mol. Its IUPAC name is 4-[[(4S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(4S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID139448856
Molecular FormulaC28H33ClF4N6O3S
Molecular Weight645.12 g/mol
Exact Mass644.20
IUPAC Name4-[[(4S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCC(C)[C@H](N)C(O)NC1C[C@@H](c2cccc(C(F)(F)F)c2)CCC1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C28H33ClF4N6O3S/c1-15(2)26(34)27(40)38-23-11-17(16-4-3-5-18(10-16)28(31,32)33)6-7-21(23)37-22-13-20(30)24(12-19(22)29)43(41,42)39-25-8-9-35-14-36-25/h3-5,8-10,12-15,17,21,23,26-27,37-38,40H,6-7,11,34H2,1-2H3,(H,35,36,39)/t17-,21?,23?,26-,27?/m0/s1
InChIKeyAFQMHABPJILOQU-NTQOVJQCSA-N
XLogP5.10
TPSA142.26 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.12
LogP ≤ 55.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[[(4S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 139448856) is 4-[[(4S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[(4S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[[(4S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is CC(C)[C@H](N)C(O)NC1C[C@@H](c2cccc(C(F)(F)F)c2)CCC1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.
What is the InChIKey of 4-[[(4S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is AFQMHABPJILOQU-NTQOVJQCSA-N. The full InChI is InChI=1S/C28H33ClF4N6O3S/c1-15(2)26(34)27(40)38-23-11-17(16-4-3-5-18(10-16)28(31,32)33)6-7-21(23)37-22-13-20(30)24(12-19(22)29)43(41,42)39-25-8-9-35-14-36-25/h3-5,8-10,12-15,17,21,23,26-27,37-38,40H,6-7,11,34H2,1-2H3,(H,35,36,39)/t17-,21?,23?,26-,27?/m0/s1.
What are the key properties of 4-[[(4S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
4-[[(4S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 645.12 g/mol, XLogP of 5.10, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 139448856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).