N-[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-N-methyl-3-(6-propyl-3-pyridinyl)-5-(trifluoromethyl)benzenesulfonamide

C31H39F4N3O3S — CID 70940321

IUPACN-[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-N-methyl-3-(6-propyl-3-pyridinyl)-5-(trifluoromethyl)benzenesulfonamide
SMILESCCCc1ccc(-c2cc(C(F)(F)F)cc(S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CCCc3ccccc3F)c2)cn1
InChIInChI=1S/C31H39F4N3O3S/c1-5-9-26-14-13-23(19-36-26)24-16-25(31(33,34)35)18-28(17-24)42(40,41)38(4)21-27(39)20-37-30(2,3)15-8-11-22-10-6-7-12-29(22)32/h6-7,10,12-14,16-19,27,37,39H,5,8-9,11,15,20-21H2,1-4H3/t27-/m1/s1
InChIKeyGNPMTYJEZCIMBP-HHHXNRCGSA-N
MW609.73 g/mol
LogP6.23
Rot. Bonds14

About N-[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-N-methyl-3-(6-propyl-3-pyridinyl)-5-(trifluoromethyl)benzenesulfonamide

N-[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-N-methyl-3-(6-propyl-3-pyridinyl)-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 70940321) has the molecular formula C31H39F4N3O3S and a molecular weight of 609.73 g/mol. Its IUPAC name is N-[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-N-methyl-3-(6-propyl-3-pyridinyl)-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-N-methyl-3-(6-propyl-3-pyridinyl)-5-(trifluoromethyl)benzenesulfonamide
PubChem CID70940321
Molecular FormulaC31H39F4N3O3S
Molecular Weight609.73 g/mol
Exact Mass609.26
IUPAC NameN-[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-N-methyl-3-(6-propyl-3-pyridinyl)-5-(trifluoromethyl)benzenesulfonamide
SMILESCCCc1ccc(-c2cc(C(F)(F)F)cc(S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CCCc3ccccc3F)c2)cn1
InChIInChI=1S/C31H39F4N3O3S/c1-5-9-26-14-13-23(19-36-26)24-16-25(31(33,34)35)18-28(17-24)42(40,41)38(4)21-27(39)20-37-30(2,3)15-8-11-22-10-6-7-12-29(22)32/h6-7,10,12-14,16-19,27,37,39H,5,8-9,11,15,20-21H2,1-4H3/t27-/m1/s1
InChIKeyGNPMTYJEZCIMBP-HHHXNRCGSA-N
XLogP6.23
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.73
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-N-methyl-3-(6-propyl-3-pyridinyl)-5-(trifluoromethyl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-N-methyl-3-(6-propyl-3-pyridinyl)-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-N-methyl-3-(6-propyl-3-pyridinyl)-5-(trifluoromethyl)benzenesulfonamide (CID 70940321) is N-[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-N-methyl-3-(6-propyl-3-pyridinyl)-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-N-methyl-3-(6-propyl-3-pyridinyl)-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-N-methyl-3-(6-propyl-3-pyridinyl)-5-(trifluoromethyl)benzenesulfonamide is CCCc1ccc(-c2cc(C(F)(F)F)cc(S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CCCc3ccccc3F)c2)cn1.
What is the InChIKey of N-[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-N-methyl-3-(6-propyl-3-pyridinyl)-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is GNPMTYJEZCIMBP-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H39F4N3O3S/c1-5-9-26-14-13-23(19-36-26)24-16-25(31(33,34)35)18-28(17-24)42(40,41)38(4)21-27(39)20-37-30(2,3)15-8-11-22-10-6-7-12-29(22)32/h6-7,10,12-14,16-19,27,37,39H,5,8-9,11,15,20-21H2,1-4H3/t27-/m1/s1.
What are the key properties of N-[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-N-methyl-3-(6-propyl-3-pyridinyl)-5-(trifluoromethyl)benzenesulfonamide?
N-[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-N-methyl-3-(6-propyl-3-pyridinyl)-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 609.73 g/mol, XLogP of 6.23, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-N-methyl-3-(6-propyl-3-pyridinyl)-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 70940321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).