4-methyl-N-(2-methylpropyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide

C25H32N2O3S2 — CID 46009759

IUPAC4-methyl-N-(2-methylpropyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2csc(COc3ccccc3C(C)C)n2)CC(C)C)cc1
InChIInChI=1S/C25H32N2O3S2/c1-18(2)14-27(32(28,29)22-12-10-20(5)11-13-22)15-21-17-31-25(26-21)16-30-24-9-7-6-8-23(24)19(3)4/h6-13,17-19H,14-16H2,1-5H3
InChIKeyCRVLBGXBCLFTCM-UHFFFAOYSA-N
MW472.68 g/mol
LogP6.00
Rot. Bonds10

About 4-methyl-N-(2-methylpropyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide

4-methyl-N-(2-methylpropyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide (PubChem CID 46009759) has the molecular formula C25H32N2O3S2 and a molecular weight of 472.68 g/mol. Its IUPAC name is 4-methyl-N-(2-methylpropyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(2-methylpropyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide
PubChem CID46009759
Molecular FormulaC25H32N2O3S2
Molecular Weight472.68 g/mol
Exact Mass472.19
IUPAC Name4-methyl-N-(2-methylpropyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2csc(COc3ccccc3C(C)C)n2)CC(C)C)cc1
InChIInChI=1S/C25H32N2O3S2/c1-18(2)14-27(32(28,29)22-12-10-20(5)11-13-22)15-21-17-31-25(26-21)16-30-24-9-7-6-8-23(24)19(3)4/h6-13,17-19H,14-16H2,1-5H3
InChIKeyCRVLBGXBCLFTCM-UHFFFAOYSA-N
XLogP6.00
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.68
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-4-methyl-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 46008122
N-(2-methylpropyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]furan-2-carboxamide
CID 46008044
N-[(2R)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methylbenzenesulfonamide
CID 93166049
N-[(2R)-butan-2-yl]-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]propanamide
CID 93165084
3-methoxy-N-(2-methylpropyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 46008060
N-butan-2-yl-4-fluoro-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 46008095
N-cyclopropyl-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide
CID 46008117
N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide
CID 42682586
2-methoxy-N-(2-methoxyethyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 46008079
N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)propanamide
CID 46009379
3-methyl-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 42837286
N-[(2S)-butan-2-yl]-N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methylbenzenesulfonamide
CID 93166030

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-methylpropyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-(2-methylpropyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide (CID 46009759) is 4-methyl-N-(2-methylpropyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(2-methylpropyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(2-methylpropyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(Cc2csc(COc3ccccc3C(C)C)n2)CC(C)C)cc1.
What is the InChIKey of 4-methyl-N-(2-methylpropyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide?
The InChIKey is CRVLBGXBCLFTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3S2/c1-18(2)14-27(32(28,29)22-12-10-20(5)11-13-22)15-21-17-31-25(26-21)16-30-24-9-7-6-8-23(24)19(3)4/h6-13,17-19H,14-16H2,1-5H3.
What are the key properties of 4-methyl-N-(2-methylpropyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide?
4-methyl-N-(2-methylpropyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide has a molecular weight of 472.68 g/mol, XLogP of 6.00, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-methylpropyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 46009759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).