3-N-[(2S)-4-phenylbutan-2-yl]benzene-1,3-disulfonamide

C16H20N2O4S2 — CID 31700846

IUPAC3-N-[(2S)-4-phenylbutan-2-yl]benzene-1,3-disulfonamide
SMILESC[C@@H](CCc1ccccc1)NS(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C16H20N2O4S2/c1-13(10-11-14-6-3-2-4-7-14)18-24(21,22)16-9-5-8-15(12-16)23(17,19)20/h2-9,12-13,18H,10-11H2,1H3,(H2,17,19,20)/t13-/m0/s1
InChIKeyJCUNGYMNLWUQKU-ZDUSSCGKSA-N
MW368.48 g/mol
LogP1.63
Rot. Bonds7

About 3-N-[(2S)-4-phenylbutan-2-yl]benzene-1,3-disulfonamide

3-N-[(2S)-4-phenylbutan-2-yl]benzene-1,3-disulfonamide (PubChem CID 31700846) has the molecular formula C16H20N2O4S2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 3-N-[(2S)-4-phenylbutan-2-yl]benzene-1,3-disulfonamide.

Molecular Properties

Compound Name3-N-[(2S)-4-phenylbutan-2-yl]benzene-1,3-disulfonamide
PubChem CID31700846
Molecular FormulaC16H20N2O4S2
Molecular Weight368.48 g/mol
Exact Mass368.09
IUPAC Name3-N-[(2S)-4-phenylbutan-2-yl]benzene-1,3-disulfonamide
SMILESC[C@@H](CCc1ccccc1)NS(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C16H20N2O4S2/c1-13(10-11-14-6-3-2-4-7-14)18-24(21,22)16-9-5-8-15(12-16)23(17,19)20/h2-9,12-13,18H,10-11H2,1H3,(H2,17,19,20)/t13-/m0/s1
InChIKeyJCUNGYMNLWUQKU-ZDUSSCGKSA-N
XLogP1.63
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-N-[(2R)-4-phenylbutan-2-yl]benzenesulfonamide
CID 40654245
methyl 3-[[(2S)-4-phenylbutan-2-yl]sulfamoyl]benzoate
CID 31700850
4-fluoro-3-methyl-N-[(2S)-4-phenylbutan-2-yl]benzenesulfonamide
CID 100695385
4-ethyl-N-[(2S)-4-phenylbutan-2-yl]benzenesulfonamide
CID 7765610
4-ethyl-N-(4-phenylbutan-2-yl)benzenesulfonamide
CID 3870865
3-N-pent-4-en-2-ylbenzene-1,3-disulfonamide
CID 115632091
3-(2-phenylethyl)-N-propan-2-ylbenzenesulfonamide
CID 91202186
4-methoxy-N-[(2S)-4-phenylbutan-2-yl]-3-propan-2-ylbenzenesulfonamide
CID 9181822
2-chloro-5-[[(2R)-4-phenylbutan-2-yl]sulfamoyl]benzoate
CID 2439942
3-(aminomethyl)-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 43579029
6-oxo-N-(4-phenylbutan-2-yl)-1H-pyridine-3-sulfonamide
CID 43629384
3-N-[(2R)-1-(furan-2-yl)propan-2-yl]benzene-1,3-disulfonamide
CID 97020376

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S)-4-phenylbutan-2-yl]benzene-1,3-disulfonamide?
The IUPAC name of 3-N-[(2S)-4-phenylbutan-2-yl]benzene-1,3-disulfonamide (CID 31700846) is 3-N-[(2S)-4-phenylbutan-2-yl]benzene-1,3-disulfonamide.
What is the SMILES notation for 3-N-[(2S)-4-phenylbutan-2-yl]benzene-1,3-disulfonamide?
The canonical SMILES for 3-N-[(2S)-4-phenylbutan-2-yl]benzene-1,3-disulfonamide is C[C@@H](CCc1ccccc1)NS(=O)(=O)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-N-[(2S)-4-phenylbutan-2-yl]benzene-1,3-disulfonamide?
The InChIKey is JCUNGYMNLWUQKU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N2O4S2/c1-13(10-11-14-6-3-2-4-7-14)18-24(21,22)16-9-5-8-15(12-16)23(17,19)20/h2-9,12-13,18H,10-11H2,1H3,(H2,17,19,20)/t13-/m0/s1.
What are the key properties of 3-N-[(2S)-4-phenylbutan-2-yl]benzene-1,3-disulfonamide?
3-N-[(2S)-4-phenylbutan-2-yl]benzene-1,3-disulfonamide has a molecular weight of 368.48 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2S)-4-phenylbutan-2-yl]benzene-1,3-disulfonamide is sourced from PubChem (CID 31700846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).