4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

C19H24F3N3O4S3 — CID 25140035

IUPAC4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H24F3N3O4S3/c1-25(2)11-10-14(13-30-15-6-4-3-5-7-15)24-17-9-8-16(32(23,28)29)12-18(17)31(26,27)19(20,21)22/h3-9,12,14,24H,10-11,13H2,1-2H3,(H2,23,28,29)/t14-/m1/s1
InChIKeyOOEXGWMRYHXJRH-CQSZACIVSA-N
MW511.61 g/mol
LogP3.15
Rot. Bonds10

About 4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 25140035) has the molecular formula C19H24F3N3O4S3 and a molecular weight of 511.61 g/mol. Its IUPAC name is 4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
PubChem CID25140035
Molecular FormulaC19H24F3N3O4S3
Molecular Weight511.61 g/mol
Exact Mass511.09
IUPAC Name4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H24F3N3O4S3/c1-25(2)11-10-14(13-30-15-6-4-3-5-7-15)24-17-9-8-16(32(23,28)29)12-18(17)31(26,27)19(20,21)22/h3-9,12,14,24H,10-11,13H2,1-2H3,(H2,23,28,29)/t14-/m1/s1
InChIKeyOOEXGWMRYHXJRH-CQSZACIVSA-N
XLogP3.15
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.61
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The IUPAC name of 4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 25140035) is 4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.
What is the SMILES notation for 4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The canonical SMILES for 4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The InChIKey is OOEXGWMRYHXJRH-CQSZACIVSA-N. The full InChI is InChI=1S/C19H24F3N3O4S3/c1-25(2)11-10-14(13-30-15-6-4-3-5-7-15)24-17-9-8-16(32(23,28)29)12-18(17)31(26,27)19(20,21)22/h3-9,12,14,24H,10-11,13H2,1-2H3,(H2,23,28,29)/t14-/m1/s1.
What are the key properties of 4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 511.61 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 25140035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).