4-bromo-2-methyl-N-[(2-propan-2-yl-1,3-thiazol-5-yl)sulfonyl]benzamide

C14H15BrN2O3S2 — CID 22019477

IUPAC4-bromo-2-methyl-N-[(2-propan-2-yl-1,3-thiazol-5-yl)sulfonyl]benzamide
SMILESCc1cc(Br)ccc1C(=O)NS(=O)(=O)c1cnc(C(C)C)s1
InChIInChI=1S/C14H15BrN2O3S2/c1-8(2)14-16-7-12(21-14)22(19,20)17-13(18)11-5-4-10(15)6-9(11)3/h4-8H,1-3H3,(H,17,18)
InChIKeyVSTWROKLJYIMNK-UHFFFAOYSA-N
MW403.32 g/mol
LogP3.46
Rot. Bonds4

About 4-bromo-2-methyl-N-[(2-propan-2-yl-1,3-thiazol-5-yl)sulfonyl]benzamide

4-bromo-2-methyl-N-[(2-propan-2-yl-1,3-thiazol-5-yl)sulfonyl]benzamide (PubChem CID 22019477) has the molecular formula C14H15BrN2O3S2 and a molecular weight of 403.32 g/mol. Its IUPAC name is 4-bromo-2-methyl-N-[(2-propan-2-yl-1,3-thiazol-5-yl)sulfonyl]benzamide.

Molecular Properties

Compound Name4-bromo-2-methyl-N-[(2-propan-2-yl-1,3-thiazol-5-yl)sulfonyl]benzamide
PubChem CID22019477
Molecular FormulaC14H15BrN2O3S2
Molecular Weight403.32 g/mol
Exact Mass401.97
IUPAC Name4-bromo-2-methyl-N-[(2-propan-2-yl-1,3-thiazol-5-yl)sulfonyl]benzamide
SMILESCc1cc(Br)ccc1C(=O)NS(=O)(=O)c1cnc(C(C)C)s1
InChIInChI=1S/C14H15BrN2O3S2/c1-8(2)14-16-7-12(21-14)22(19,20)17-13(18)11-5-4-10(15)6-9(11)3/h4-8H,1-3H3,(H,17,18)
InChIKeyVSTWROKLJYIMNK-UHFFFAOYSA-N
XLogP3.46
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-N-[(2-propan-2-yl-1,3-thiazol-5-yl)sulfonyl]benzamide?
The IUPAC name of 4-bromo-2-methyl-N-[(2-propan-2-yl-1,3-thiazol-5-yl)sulfonyl]benzamide (CID 22019477) is 4-bromo-2-methyl-N-[(2-propan-2-yl-1,3-thiazol-5-yl)sulfonyl]benzamide.
What is the SMILES notation for 4-bromo-2-methyl-N-[(2-propan-2-yl-1,3-thiazol-5-yl)sulfonyl]benzamide?
The canonical SMILES for 4-bromo-2-methyl-N-[(2-propan-2-yl-1,3-thiazol-5-yl)sulfonyl]benzamide is Cc1cc(Br)ccc1C(=O)NS(=O)(=O)c1cnc(C(C)C)s1.
What is the InChIKey of 4-bromo-2-methyl-N-[(2-propan-2-yl-1,3-thiazol-5-yl)sulfonyl]benzamide?
The InChIKey is VSTWROKLJYIMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3S2/c1-8(2)14-16-7-12(21-14)22(19,20)17-13(18)11-5-4-10(15)6-9(11)3/h4-8H,1-3H3,(H,17,18).
What are the key properties of 4-bromo-2-methyl-N-[(2-propan-2-yl-1,3-thiazol-5-yl)sulfonyl]benzamide?
4-bromo-2-methyl-N-[(2-propan-2-yl-1,3-thiazol-5-yl)sulfonyl]benzamide has a molecular weight of 403.32 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-N-[(2-propan-2-yl-1,3-thiazol-5-yl)sulfonyl]benzamide is sourced from PubChem (CID 22019477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).