N-[(2S)-1-(1,3-dithian-2-yl)-4-methylpentan-2-yl]-4-methylbenzenesulfonamide

C17H27NO2S3 — CID 10714413

IUPACN-[(2S)-1-(1,3-dithian-2-yl)-4-methylpentan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(C)C)CC2SCCCS2)cc1
InChIInChI=1S/C17H27NO2S3/c1-13(2)11-15(12-17-21-9-4-10-22-17)18-23(19,20)16-7-5-14(3)6-8-16/h5-8,13,15,17-18H,4,9-12H2,1-3H3/t15-/m0/s1
InChIKeyJZVMRSJDHDWTHU-HNNXBMFYSA-N
MW373.61 g/mol
LogP4.27
Rot. Bonds7

About N-[(2S)-1-(1,3-dithian-2-yl)-4-methylpentan-2-yl]-4-methylbenzenesulfonamide

N-[(2S)-1-(1,3-dithian-2-yl)-4-methylpentan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 10714413) has the molecular formula C17H27NO2S3 and a molecular weight of 373.61 g/mol. Its IUPAC name is N-[(2S)-1-(1,3-dithian-2-yl)-4-methylpentan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-(1,3-dithian-2-yl)-4-methylpentan-2-yl]-4-methylbenzenesulfonamide
PubChem CID10714413
Molecular FormulaC17H27NO2S3
Molecular Weight373.61 g/mol
Exact Mass373.12
IUPAC NameN-[(2S)-1-(1,3-dithian-2-yl)-4-methylpentan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(C)C)CC2SCCCS2)cc1
InChIInChI=1S/C17H27NO2S3/c1-13(2)11-15(12-17-21-9-4-10-22-17)18-23(19,20)16-7-5-14(3)6-8-16/h5-8,13,15,17-18H,4,9-12H2,1-3H3/t15-/m0/s1
InChIKeyJZVMRSJDHDWTHU-HNNXBMFYSA-N
XLogP4.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.61
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,6-dimethylhept-1-en-4-yl)-4-methylbenzenesulfonamide
CID 57149498
4-methyl-N-[(2S)-4-methyl-1-[2-(2-oxobutyl)-1,3-dithiolan-2-yl]pentan-2-yl]benzenesulfonamide
CID 11669150
N-[(1R,3S)-1-isocyano-1-(4-methoxyphenyl)-5-methylhexan-3-yl]-4-methylbenzenesulfonamide
CID 100962662
4-methyl-N-[(2R,4R)-4-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzenesulfonamide
CID 73054079
N-[(Z)-1-(1,3-dithian-2-yl)propan-2-ylideneamino]-4-methylbenzenesulfonamide
CID 6050336
4-bromo-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide
CID 10472170
N-(1-hydroxy-4-methylpentan-2-yl)-4-iodobenzenesulfonamide
CID 61247517
4-methyl-N-[(4S)-2-methyl-8-oxodec-6-yn-4-yl]benzenesulfonamide
CID 11566206
(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 8897361
4-methyl-N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]benzenesulfonamide
CID 25271984
4-methyl-N-nona-1,8-dien-5-ylbenzenesulfonamide
CID 25016898
[(2S,3S)-3-[[(2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentyl]amino]oxolan-2-yl] acetate
CID 67698448

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1,3-dithian-2-yl)-4-methylpentan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-1-(1,3-dithian-2-yl)-4-methylpentan-2-yl]-4-methylbenzenesulfonamide (CID 10714413) is N-[(2S)-1-(1,3-dithian-2-yl)-4-methylpentan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-(1,3-dithian-2-yl)-4-methylpentan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-(1,3-dithian-2-yl)-4-methylpentan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)CC2SCCCS2)cc1.
What is the InChIKey of N-[(2S)-1-(1,3-dithian-2-yl)-4-methylpentan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is JZVMRSJDHDWTHU-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H27NO2S3/c1-13(2)11-15(12-17-21-9-4-10-22-17)18-23(19,20)16-7-5-14(3)6-8-16/h5-8,13,15,17-18H,4,9-12H2,1-3H3/t15-/m0/s1.
What are the key properties of N-[(2S)-1-(1,3-dithian-2-yl)-4-methylpentan-2-yl]-4-methylbenzenesulfonamide?
N-[(2S)-1-(1,3-dithian-2-yl)-4-methylpentan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 373.61 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1,3-dithian-2-yl)-4-methylpentan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10714413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).