2-bromo-N-(4-methyl-1,3-thiazol-2-yl)-5-pyrrolidin-1-ylsulfonylbenzamide

C15H16BrN3O3S2 — CID 26362599

IUPAC2-bromo-N-(4-methyl-1,3-thiazol-2-yl)-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1csc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Br)n1
InChIInChI=1S/C15H16BrN3O3S2/c1-10-9-23-15(17-10)18-14(20)12-8-11(4-5-13(12)16)24(21,22)19-6-2-3-7-19/h4-5,8-9H,2-3,6-7H2,1H3,(H,17,18,20)
InChIKeyJSSSTRDFYFNFKI-UHFFFAOYSA-N
MW430.35 g/mol
LogP3.25
Rot. Bonds4

About 2-bromo-N-(4-methyl-1,3-thiazol-2-yl)-5-pyrrolidin-1-ylsulfonylbenzamide

2-bromo-N-(4-methyl-1,3-thiazol-2-yl)-5-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 26362599) has the molecular formula C15H16BrN3O3S2 and a molecular weight of 430.35 g/mol. Its IUPAC name is 2-bromo-N-(4-methyl-1,3-thiazol-2-yl)-5-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(4-methyl-1,3-thiazol-2-yl)-5-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID26362599
Molecular FormulaC15H16BrN3O3S2
Molecular Weight430.35 g/mol
Exact Mass428.98
IUPAC Name2-bromo-N-(4-methyl-1,3-thiazol-2-yl)-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1csc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Br)n1
InChIInChI=1S/C15H16BrN3O3S2/c1-10-9-23-15(17-10)18-14(20)12-8-11(4-5-13(12)16)24(21,22)19-6-2-3-7-19/h4-5,8-9H,2-3,6-7H2,1H3,(H,17,18,20)
InChIKeyJSSSTRDFYFNFKI-UHFFFAOYSA-N
XLogP3.25
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 55333395
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2-bromo-N-(2-methylphenyl)-5-piperidin-1-ylsulfonylbenzamide
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2-bromo-N-(4-chlorophenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
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CID 796412
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3-(4-acetylpiperazin-1-yl)sulfonyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 19257297
2-bromo-N-(3,4-difluorophenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26694497
2-bromo-N-pentan-2-yl-5-piperidin-1-ylsulfonylbenzamide
CID 42904727

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-methyl-1,3-thiazol-2-yl)-5-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-bromo-N-(4-methyl-1,3-thiazol-2-yl)-5-pyrrolidin-1-ylsulfonylbenzamide (CID 26362599) is 2-bromo-N-(4-methyl-1,3-thiazol-2-yl)-5-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-bromo-N-(4-methyl-1,3-thiazol-2-yl)-5-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-bromo-N-(4-methyl-1,3-thiazol-2-yl)-5-pyrrolidin-1-ylsulfonylbenzamide is Cc1csc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Br)n1.
What is the InChIKey of 2-bromo-N-(4-methyl-1,3-thiazol-2-yl)-5-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is JSSSTRDFYFNFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O3S2/c1-10-9-23-15(17-10)18-14(20)12-8-11(4-5-13(12)16)24(21,22)19-6-2-3-7-19/h4-5,8-9H,2-3,6-7H2,1H3,(H,17,18,20).
What are the key properties of 2-bromo-N-(4-methyl-1,3-thiazol-2-yl)-5-pyrrolidin-1-ylsulfonylbenzamide?
2-bromo-N-(4-methyl-1,3-thiazol-2-yl)-5-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 430.35 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-methyl-1,3-thiazol-2-yl)-5-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 26362599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).