2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]-1,3-thiazol-5-amine

C21H30N2O4S3 — CID 27656288

IUPAC2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]-1,3-thiazol-5-amine
SMILESCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N[C@@H]2C[C@@H](C)CC(C)(C)C2)s1
InChIInChI=1S/C21H30N2O4S3/c1-6-29(24,25)20-23-19(30(26,27)17-9-7-14(2)8-10-17)18(28-20)22-16-11-15(3)12-21(4,5)13-16/h7-10,15-16,22H,6,11-13H2,1-5H3/t15-,16-/m1/s1
InChIKeyFERYCPBDYXBOQS-HZPDHXFCSA-N
MW470.68 g/mol
LogP4.70
Rot. Bonds6

About 2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]-1,3-thiazol-5-amine

2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]-1,3-thiazol-5-amine (PubChem CID 27656288) has the molecular formula C21H30N2O4S3 and a molecular weight of 470.68 g/mol. Its IUPAC name is 2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]-1,3-thiazol-5-amine.

Molecular Properties

Compound Name2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]-1,3-thiazol-5-amine
PubChem CID27656288
Molecular FormulaC21H30N2O4S3
Molecular Weight470.68 g/mol
Exact Mass470.14
IUPAC Name2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]-1,3-thiazol-5-amine
SMILESCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N[C@@H]2C[C@@H](C)CC(C)(C)C2)s1
InChIInChI=1S/C21H30N2O4S3/c1-6-29(24,25)20-23-19(30(26,27)17-9-7-14(2)8-10-17)18(28-20)22-16-11-15(3)12-21(4,5)13-16/h7-10,15-16,22H,6,11-13H2,1-5H3/t15-,16-/m1/s1
InChIKeyFERYCPBDYXBOQS-HZPDHXFCSA-N
XLogP4.70
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.68
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(3,5-dimethylpiperidin-1-yl)-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazole
CID 20888746
2-ethylsulfonyl-N-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine
CID 20888758
N-[2-(cyclohexen-1-yl)ethyl]-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine
CID 20888766
(2R,6S)-4-[2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]-2,6-dimethylmorpholine
CID 26874254
4-(4-methylphenyl)sulfonyl-N-(3-phenylpropyl)-2-propylsulfonyl-1,3-thiazol-5-amine
CID 20888868
(2R,6S)-2,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-2-propylsulfonyl-1,3-thiazol-5-yl]morpholine
CID 26874247
N-[4-(4-chlorophenyl)sulfonyl-2-ethylsulfonyl-1,3-thiazol-5-yl]-N',N'-diethylethane-1,2-diamine
CID 20888811
5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole
CID 41061361
2-[4-[4-(4-methylphenyl)sulfonyl-2-propylsulfonyl-1,3-thiazol-5-yl]piperazin-1-yl]ethanol
CID 20888842
4-(4-chlorophenyl)sulfonyl-2-ethylsulfonyl-N-(thiophen-2-ylmethyl)-1,3-thiazol-5-amine
CID 20888826
4-bromo-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzenesulfonamide
CID 7028487
2-(benzenesulfonyl)-4-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)-1,3-thiazol-5-amine
CID 23607467

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]-1,3-thiazol-5-amine?
The IUPAC name of 2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]-1,3-thiazol-5-amine (CID 27656288) is 2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]-1,3-thiazol-5-amine.
What is the SMILES notation for 2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]-1,3-thiazol-5-amine?
The canonical SMILES for 2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]-1,3-thiazol-5-amine is CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N[C@@H]2C[C@@H](C)CC(C)(C)C2)s1.
What is the InChIKey of 2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]-1,3-thiazol-5-amine?
The InChIKey is FERYCPBDYXBOQS-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H30N2O4S3/c1-6-29(24,25)20-23-19(30(26,27)17-9-7-14(2)8-10-17)18(28-20)22-16-11-15(3)12-21(4,5)13-16/h7-10,15-16,22H,6,11-13H2,1-5H3/t15-,16-/m1/s1.
What are the key properties of 2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]-1,3-thiazol-5-amine?
2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]-1,3-thiazol-5-amine has a molecular weight of 470.68 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]-1,3-thiazol-5-amine is sourced from PubChem (CID 27656288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).