2-bromo-N-[2-(dimethylamino)-3-pyridinyl]-5-pyrrolidin-1-ylsulfonylbenzamide

C18H21BrN4O3S — CID 55647459

IUPAC2-bromo-N-[2-(dimethylamino)-3-pyridinyl]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCN(C)c1ncccc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Br
InChIInChI=1S/C18H21BrN4O3S/c1-22(2)17-16(6-5-9-20-17)21-18(24)14-12-13(7-8-15(14)19)27(25,26)23-10-3-4-11-23/h5-9,12H,3-4,10-11H2,1-2H3,(H,21,24)
InChIKeyNEQZAVSYPLLYRV-UHFFFAOYSA-N
MW453.36 g/mol
LogP2.95
Rot. Bonds5

About 2-bromo-N-[2-(dimethylamino)-3-pyridinyl]-5-pyrrolidin-1-ylsulfonylbenzamide

2-bromo-N-[2-(dimethylamino)-3-pyridinyl]-5-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 55647459) has the molecular formula C18H21BrN4O3S and a molecular weight of 453.36 g/mol. Its IUPAC name is 2-bromo-N-[2-(dimethylamino)-3-pyridinyl]-5-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[2-(dimethylamino)-3-pyridinyl]-5-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID55647459
Molecular FormulaC18H21BrN4O3S
Molecular Weight453.36 g/mol
Exact Mass452.05
IUPAC Name2-bromo-N-[2-(dimethylamino)-3-pyridinyl]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCN(C)c1ncccc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Br
InChIInChI=1S/C18H21BrN4O3S/c1-22(2)17-16(6-5-9-20-17)21-18(24)14-12-13(7-8-15(14)19)27(25,26)23-10-3-4-11-23/h5-9,12H,3-4,10-11H2,1-2H3,(H,21,24)
InChIKeyNEQZAVSYPLLYRV-UHFFFAOYSA-N
XLogP2.95
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-(2-bromophenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26913737
2-bromo-N-(2-methylphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 1216575
2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(dimethylamino)-3-pyridinyl]benzamide
CID 55646962
2-bromo-N-(2-piperidin-1-ylphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26520197
2-bromo-N-(2-fluoro-5-methylphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26881892
2-bromo-5-pyrrolidin-1-ylsulfonyl-N-[2-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 55573617
2-bromo-N-(4-methyl-1,3-thiazol-2-yl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26362599
2-bromo-N-[4-(diethylamino)phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26087024
2-bromo-N-(4-chlorophenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26087511
2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 796412
5-(azepan-1-ylsulfonyl)-2-methoxy-N-quinolin-5-ylbenzamide
CID 55342989
2-bromo-N-(3,4-difluorophenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26694497

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(dimethylamino)-3-pyridinyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-bromo-N-[2-(dimethylamino)-3-pyridinyl]-5-pyrrolidin-1-ylsulfonylbenzamide (CID 55647459) is 2-bromo-N-[2-(dimethylamino)-3-pyridinyl]-5-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-bromo-N-[2-(dimethylamino)-3-pyridinyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-bromo-N-[2-(dimethylamino)-3-pyridinyl]-5-pyrrolidin-1-ylsulfonylbenzamide is CN(C)c1ncccc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Br.
What is the InChIKey of 2-bromo-N-[2-(dimethylamino)-3-pyridinyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is NEQZAVSYPLLYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O3S/c1-22(2)17-16(6-5-9-20-17)21-18(24)14-12-13(7-8-15(14)19)27(25,26)23-10-3-4-11-23/h5-9,12H,3-4,10-11H2,1-2H3,(H,21,24).
What are the key properties of 2-bromo-N-[2-(dimethylamino)-3-pyridinyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
2-bromo-N-[2-(dimethylamino)-3-pyridinyl]-5-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 453.36 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(dimethylamino)-3-pyridinyl]-5-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 55647459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).