2-[(4-bromophenyl)methylsulfonyl]-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)acetamide

C21H21BrN2O3S2 — CID 112827270

IUPAC2-[(4-bromophenyl)methylsulfonyl]-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)acetamide
SMILESCC(C)c1sc(NC(=O)CS(=O)(=O)Cc2ccc(Br)cc2)nc1-c1ccccc1
InChIInChI=1S/C21H21BrN2O3S2/c1-14(2)20-19(16-6-4-3-5-7-16)24-21(28-20)23-18(25)13-29(26,27)12-15-8-10-17(22)11-9-15/h3-11,14H,12-13H2,1-2H3,(H,23,24,25)
InChIKeyAPQDTMWZQONDHF-UHFFFAOYSA-N
MW493.45 g/mol
LogP5.25
Rot. Bonds7

About 2-[(4-bromophenyl)methylsulfonyl]-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)acetamide

2-[(4-bromophenyl)methylsulfonyl]-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)acetamide (PubChem CID 112827270) has the molecular formula C21H21BrN2O3S2 and a molecular weight of 493.45 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfonyl]-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfonyl]-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)acetamide
PubChem CID112827270
Molecular FormulaC21H21BrN2O3S2
Molecular Weight493.45 g/mol
Exact Mass492.02
IUPAC Name2-[(4-bromophenyl)methylsulfonyl]-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)acetamide
SMILESCC(C)c1sc(NC(=O)CS(=O)(=O)Cc2ccc(Br)cc2)nc1-c1ccccc1
InChIInChI=1S/C21H21BrN2O3S2/c1-14(2)20-19(16-6-4-3-5-7-16)24-21(28-20)23-18(25)13-29(26,27)12-15-8-10-17(22)11-9-15/h3-11,14H,12-13H2,1-2H3,(H,23,24,25)
InChIKeyAPQDTMWZQONDHF-UHFFFAOYSA-N
XLogP5.25
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.45
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfonyl]-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(4-bromophenyl)methylsulfonyl]-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)acetamide (CID 112827270) is 2-[(4-bromophenyl)methylsulfonyl]-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfonyl]-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfonyl]-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)acetamide is CC(C)c1sc(NC(=O)CS(=O)(=O)Cc2ccc(Br)cc2)nc1-c1ccccc1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfonyl]-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)acetamide?
The InChIKey is APQDTMWZQONDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O3S2/c1-14(2)20-19(16-6-4-3-5-7-16)24-21(28-20)23-18(25)13-29(26,27)12-15-8-10-17(22)11-9-15/h3-11,14H,12-13H2,1-2H3,(H,23,24,25).
What are the key properties of 2-[(4-bromophenyl)methylsulfonyl]-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)acetamide?
2-[(4-bromophenyl)methylsulfonyl]-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)acetamide has a molecular weight of 493.45 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfonyl]-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 112827270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).