2-(benzenesulfonyl)-4-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)-1,3-thiazol-5-amine

C21H22N2O5S3 — CID 23607467

IUPAC2-(benzenesulfonyl)-4-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)-1,3-thiazol-5-amine
SMILESCc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccccc3)sc2NCC2CCCO2)cc1
InChIInChI=1S/C21H22N2O5S3/c1-15-9-11-18(12-10-15)30(24,25)20-19(22-14-16-6-5-13-28-16)29-21(23-20)31(26,27)17-7-3-2-4-8-17/h2-4,7-12,16,22H,5-6,13-14H2,1H3
InChIKeyFBLYPEFXRXGEPQ-UHFFFAOYSA-N
MW478.62 g/mol
LogP3.71
Rot. Bonds7

About 2-(benzenesulfonyl)-4-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)-1,3-thiazol-5-amine

2-(benzenesulfonyl)-4-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)-1,3-thiazol-5-amine (PubChem CID 23607467) has the molecular formula C21H22N2O5S3 and a molecular weight of 478.62 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-4-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)-1,3-thiazol-5-amine.

Molecular Properties

Compound Name2-(benzenesulfonyl)-4-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)-1,3-thiazol-5-amine
PubChem CID23607467
Molecular FormulaC21H22N2O5S3
Molecular Weight478.62 g/mol
Exact Mass478.07
IUPAC Name2-(benzenesulfonyl)-4-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)-1,3-thiazol-5-amine
SMILESCc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccccc3)sc2NCC2CCCO2)cc1
InChIInChI=1S/C21H22N2O5S3/c1-15-9-11-18(12-10-15)30(24,25)20-19(22-14-16-6-5-13-28-16)29-21(23-20)31(26,27)17-7-3-2-4-8-17/h2-4,7-12,16,22H,5-6,13-14H2,1H3
InChIKeyFBLYPEFXRXGEPQ-UHFFFAOYSA-N
XLogP3.71
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-(4-chlorophenyl)sulfonyl-2-methylsulfonyl-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-5-amine
CID 40870151
2-(2-methylphenyl)-4-(4-methylphenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazol-5-amine
CID 42587637
2-(benzenesulfonyl)-4-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-amine
CID 23607465
2-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazol-5-amine
CID 2347862
4-(benzenesulfonyl)-2-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazol-5-amine
CID 51664429
2-[[4-(benzenesulfonyl)-2-(4-methylphenyl)-1,3-oxazol-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4605621
4-methyl-N-[4-(oxolan-2-ylmethylamino)phenyl]benzenesulfonamide
CID 112981233
2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)-1,3-oxazol-5-amine
CID 18824850
N-[3-(oxolan-2-ylmethylamino)quinoxalin-2-yl]benzenesulfonamide
CID 3421168
4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-1,3-thiazol-2-amine
CID 39902652
4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)-1,3-oxazol-5-amine
CID 18827051
3-(N-(4-methylphenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 112760521

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-4-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)-1,3-thiazol-5-amine?
The IUPAC name of 2-(benzenesulfonyl)-4-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)-1,3-thiazol-5-amine (CID 23607467) is 2-(benzenesulfonyl)-4-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)-1,3-thiazol-5-amine.
What is the SMILES notation for 2-(benzenesulfonyl)-4-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)-1,3-thiazol-5-amine?
The canonical SMILES for 2-(benzenesulfonyl)-4-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)-1,3-thiazol-5-amine is Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccccc3)sc2NCC2CCCO2)cc1.
What is the InChIKey of 2-(benzenesulfonyl)-4-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)-1,3-thiazol-5-amine?
The InChIKey is FBLYPEFXRXGEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S3/c1-15-9-11-18(12-10-15)30(24,25)20-19(22-14-16-6-5-13-28-16)29-21(23-20)31(26,27)17-7-3-2-4-8-17/h2-4,7-12,16,22H,5-6,13-14H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-4-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)-1,3-thiazol-5-amine?
2-(benzenesulfonyl)-4-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)-1,3-thiazol-5-amine has a molecular weight of 478.62 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-4-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)-1,3-thiazol-5-amine is sourced from PubChem (CID 23607467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).