4-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide

C16H18BrN3O4S2 — CID 16549315

IUPAC4-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
SMILESCc1nc(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)sc1C
InChIInChI=1S/C16H18BrN3O4S2/c1-10-11(2)25-16(18-10)19-15(21)12-3-4-13(17)14(9-12)26(22,23)20-5-7-24-8-6-20/h3-4,9H,5-8H2,1-2H3,(H,18,19,21)
InChIKeyNUBMFKDTLLKDSX-UHFFFAOYSA-N
MW460.38 g/mol
LogP2.80
Rot. Bonds4

About 4-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide

4-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 16549315) has the molecular formula C16H18BrN3O4S2 and a molecular weight of 460.38 g/mol. Its IUPAC name is 4-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
PubChem CID16549315
Molecular FormulaC16H18BrN3O4S2
Molecular Weight460.38 g/mol
Exact Mass458.99
IUPAC Name4-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
SMILESCc1nc(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)sc1C
InChIInChI=1S/C16H18BrN3O4S2/c1-10-11(2)25-16(18-10)19-15(21)12-3-4-13(17)14(9-12)26(22,23)20-5-7-24-8-6-20/h3-4,9H,5-8H2,1-2H3,(H,18,19,21)
InChIKeyNUBMFKDTLLKDSX-UHFFFAOYSA-N
XLogP2.80
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-3-morpholin-4-ylsulfonyl-N-pyridin-4-ylbenzamide
CID 39954292
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
CID 43059698
4-chloro-N-(5-methyl-1,3-thiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 8919530
2-[(4-bromo-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid
CID 1378927
4-bromo-3-morpholin-4-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 24637915
4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 3668553
4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 2553186
4-methyl-3-morpholin-4-ylsulfonyl-N-(1,3-thiazol-2-yl)benzamide
CID 7035921
4-bromo-N-(4-butylphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 26639223
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 8503021
4-chloro-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 2359865
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 31527634

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of 4-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide (CID 16549315) is 4-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for 4-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for 4-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide is Cc1nc(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)sc1C.
What is the InChIKey of 4-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is NUBMFKDTLLKDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O4S2/c1-10-11(2)25-16(18-10)19-15(21)12-3-4-13(17)14(9-12)26(22,23)20-5-7-24-8-6-20/h3-4,9H,5-8H2,1-2H3,(H,18,19,21).
What are the key properties of 4-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide?
4-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 460.38 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 16549315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).