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

C19H24N4O2S2 — CID 141287905

IUPAC2-cyano-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide
SMILESCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(N)(=O)=O)c(C#N)c1
InChIInChI=1S/C19H24N4O2S2/c1-23(2)11-10-17(14-26-18-6-4-3-5-7-18)22-16-8-9-19(27(21,24)25)15(12-16)13-20/h3-9,12,17,22H,10-11,14H2,1-2H3,(H2,21,24,25)/t17-/m1/s1
InChIKeyAYKYWLSFTWGKDR-QGZVFWFLSA-N
MW404.56 g/mol
LogP2.73
Rot. Bonds9

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

2-cyano-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide (PubChem CID 141287905) has the molecular formula C19H24N4O2S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 2-cyano-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name2-cyano-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide
PubChem CID141287905
Molecular FormulaC19H24N4O2S2
Molecular Weight404.56 g/mol
Exact Mass404.13
IUPAC Name2-cyano-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide
SMILESCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(N)(=O)=O)c(C#N)c1
InChIInChI=1S/C19H24N4O2S2/c1-23(2)11-10-17(14-26-18-6-4-3-5-7-18)22-16-8-9-19(27(21,24)25)15(12-16)13-20/h3-9,12,17,22H,10-11,14H2,1-2H3,(H2,21,24,25)/t17-/m1/s1
InChIKeyAYKYWLSFTWGKDR-QGZVFWFLSA-N
XLogP2.73
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide?
The IUPAC name of 2-cyano-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide (CID 141287905) is 2-cyano-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 2-cyano-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 2-cyano-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide is CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(N)(=O)=O)c(C#N)c1.
What is the InChIKey of 2-cyano-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide?
The InChIKey is AYKYWLSFTWGKDR-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H24N4O2S2/c1-23(2)11-10-17(14-26-18-6-4-3-5-7-18)22-16-8-9-19(27(21,24)25)15(12-16)13-20/h3-9,12,17,22H,10-11,14H2,1-2H3,(H2,21,24,25)/t17-/m1/s1.
What are the key properties of 2-cyano-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide?
2-cyano-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide has a molecular weight of 404.56 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 141287905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).