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

C27H31ClF4N6O3S — CID 139448853

IUPAC5-chloro-4-[[(4S)-2-[[2-(dimethylamino)-1-hydroxyethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)CC(O)NC1C[C@@H](c2cccc(C(F)(F)F)c2)CCC1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C27H31ClF4N6O3S/c1-38(2)14-26(39)36-23-11-17(16-4-3-5-18(10-16)27(30,31)32)6-7-21(23)35-22-13-20(29)24(12-19(22)28)42(40,41)37-25-8-9-33-15-34-25/h3-5,8-10,12-13,15,17,21,23,26,35-36,39H,6-7,11,14H2,1-2H3,(H,33,34,37)/t17-,21?,23?,26?/m0/s1
InChIKeyVJSLMBZWOHZNLG-QKYRXOBTSA-N
MW631.10 g/mol
LogP4.68
Rot. Bonds10

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

5-chloro-4-[[(4S)-2-[[2-(dimethylamino)-1-hydroxyethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 139448853) has the molecular formula C27H31ClF4N6O3S and a molecular weight of 631.10 g/mol. Its IUPAC name is 5-chloro-4-[[(4S)-2-[[2-(dimethylamino)-1-hydroxyethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[(4S)-2-[[2-(dimethylamino)-1-hydroxyethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID139448853
Molecular FormulaC27H31ClF4N6O3S
Molecular Weight631.10 g/mol
Exact Mass630.18
IUPAC Name5-chloro-4-[[(4S)-2-[[2-(dimethylamino)-1-hydroxyethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)CC(O)NC1C[C@@H](c2cccc(C(F)(F)F)c2)CCC1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C27H31ClF4N6O3S/c1-38(2)14-26(39)36-23-11-17(16-4-3-5-18(10-16)27(30,31)32)6-7-21(23)35-22-13-20(29)24(12-19(22)28)42(40,41)37-25-8-9-33-15-34-25/h3-5,8-10,12-13,15,17,21,23,26,35-36,39H,6-7,11,14H2,1-2H3,(H,33,34,37)/t17-,21?,23?,26?/m0/s1
InChIKeyVJSLMBZWOHZNLG-QKYRXOBTSA-N
XLogP4.68
TPSA119.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.10
LogP ≤ 54.68
H-Bond Donors ≤ 54
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 5-chloro-4-[[(4S)-2-[[2-(dimethylamino)-1-hydroxyethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-4-[[(4S)-2-[[2-(dimethylamino)-1-hydroxyethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 139448853) is 5-chloro-4-[[(4S)-2-[[2-(dimethylamino)-1-hydroxyethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[(4S)-2-[[2-(dimethylamino)-1-hydroxyethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[(4S)-2-[[2-(dimethylamino)-1-hydroxyethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is CN(C)CC(O)NC1C[C@@H](c2cccc(C(F)(F)F)c2)CCC1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.
What is the InChIKey of 5-chloro-4-[[(4S)-2-[[2-(dimethylamino)-1-hydroxyethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is VJSLMBZWOHZNLG-QKYRXOBTSA-N. The full InChI is InChI=1S/C27H31ClF4N6O3S/c1-38(2)14-26(39)36-23-11-17(16-4-3-5-18(10-16)27(30,31)32)6-7-21(23)35-22-13-20(29)24(12-19(22)28)42(40,41)37-25-8-9-33-15-34-25/h3-5,8-10,12-13,15,17,21,23,26,35-36,39H,6-7,11,14H2,1-2H3,(H,33,34,37)/t17-,21?,23?,26?/m0/s1.
What are the key properties of 5-chloro-4-[[(4S)-2-[[2-(dimethylamino)-1-hydroxyethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-4-[[(4S)-2-[[2-(dimethylamino)-1-hydroxyethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 631.10 g/mol, XLogP of 4.68, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(4S)-2-[[2-(dimethylamino)-1-hydroxyethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 139448853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).