(2R,3R,4S)-3-[(3R)-4-(dimethylsulfamoylamino)-3-methylbutyl]-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline

C24H32F3N3O2S — CID 71193393

IUPAC(2R,3R,4S)-3-[(3R)-4-(dimethylsulfamoylamino)-3-methylbutyl]-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
SMILESC[C@H](CC[C@@H]1[C@H](C)c2cc(C(F)(F)F)ccc2N[C@H]1c1ccccc1)CNS(=O)(=O)N(C)C
InChIInChI=1S/C24H32F3N3O2S/c1-16(15-28-33(31,32)30(3)4)10-12-20-17(2)21-14-19(24(25,26)27)11-13-22(21)29-23(20)18-8-6-5-7-9-18/h5-9,11,13-14,16-17,20,23,28-29H,10,12,15H2,1-4H3/t16-,17+,20-,23+/m1/s1
InChIKeyGCJQWWANLQQYGU-UGBDLMATSA-N
MW483.60 g/mol
LogP5.40
Rot. Bonds8

About (2R,3R,4S)-3-[(3R)-4-(dimethylsulfamoylamino)-3-methylbutyl]-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline

(2R,3R,4S)-3-[(3R)-4-(dimethylsulfamoylamino)-3-methylbutyl]-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline (PubChem CID 71193393) has the molecular formula C24H32F3N3O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is (2R,3R,4S)-3-[(3R)-4-(dimethylsulfamoylamino)-3-methylbutyl]-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name(2R,3R,4S)-3-[(3R)-4-(dimethylsulfamoylamino)-3-methylbutyl]-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
PubChem CID71193393
Molecular FormulaC24H32F3N3O2S
Molecular Weight483.60 g/mol
Exact Mass483.22
IUPAC Name(2R,3R,4S)-3-[(3R)-4-(dimethylsulfamoylamino)-3-methylbutyl]-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
SMILESC[C@H](CC[C@@H]1[C@H](C)c2cc(C(F)(F)F)ccc2N[C@H]1c1ccccc1)CNS(=O)(=O)N(C)C
InChIInChI=1S/C24H32F3N3O2S/c1-16(15-28-33(31,32)30(3)4)10-12-20-17(2)21-14-19(24(25,26)27)11-13-22(21)29-23(20)18-8-6-5-7-9-18/h5-9,11,13-14,16-17,20,23,28-29H,10,12,15H2,1-4H3/t16-,17+,20-,23+/m1/s1
InChIKeyGCJQWWANLQQYGU-UGBDLMATSA-N
XLogP5.40
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.60
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-[(3R)-4-(dimethylsulfamoylamino)-3-methylbutyl]-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline?
The IUPAC name of (2R,3R,4S)-3-[(3R)-4-(dimethylsulfamoylamino)-3-methylbutyl]-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline (CID 71193393) is (2R,3R,4S)-3-[(3R)-4-(dimethylsulfamoylamino)-3-methylbutyl]-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for (2R,3R,4S)-3-[(3R)-4-(dimethylsulfamoylamino)-3-methylbutyl]-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for (2R,3R,4S)-3-[(3R)-4-(dimethylsulfamoylamino)-3-methylbutyl]-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline is C[C@H](CC[C@@H]1[C@H](C)c2cc(C(F)(F)F)ccc2N[C@H]1c1ccccc1)CNS(=O)(=O)N(C)C.
What is the InChIKey of (2R,3R,4S)-3-[(3R)-4-(dimethylsulfamoylamino)-3-methylbutyl]-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline?
The InChIKey is GCJQWWANLQQYGU-UGBDLMATSA-N. The full InChI is InChI=1S/C24H32F3N3O2S/c1-16(15-28-33(31,32)30(3)4)10-12-20-17(2)21-14-19(24(25,26)27)11-13-22(21)29-23(20)18-8-6-5-7-9-18/h5-9,11,13-14,16-17,20,23,28-29H,10,12,15H2,1-4H3/t16-,17+,20-,23+/m1/s1.
What are the key properties of (2R,3R,4S)-3-[(3R)-4-(dimethylsulfamoylamino)-3-methylbutyl]-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline?
(2R,3R,4S)-3-[(3R)-4-(dimethylsulfamoylamino)-3-methylbutyl]-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline has a molecular weight of 483.60 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-[(3R)-4-(dimethylsulfamoylamino)-3-methylbutyl]-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 71193393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).