5-[[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid

C14H19BrN4O4S — CID 123879064

IUPAC5-[[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
SMILESNc1ncc(Br)cc1S(=O)(=O)NCC1CC2CN(C(=O)O)CC2C1
InChIInChI=1S/C14H19BrN4O4S/c15-11-3-12(13(16)17-5-11)24(22,23)18-4-8-1-9-6-19(14(20)21)7-10(9)2-8/h3,5,8-10,18H,1-2,4,6-7H2,(H2,16,17)(H,20,21)
InChIKeyJLQXXBKUDNJLQM-UHFFFAOYSA-N
MW419.30 g/mol
LogP1.34
Rot. Bonds4

About 5-[[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid

5-[[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid (PubChem CID 123879064) has the molecular formula C14H19BrN4O4S and a molecular weight of 419.30 g/mol. Its IUPAC name is 5-[[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
PubChem CID123879064
Molecular FormulaC14H19BrN4O4S
Molecular Weight419.30 g/mol
Exact Mass418.03
IUPAC Name5-[[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
SMILESNc1ncc(Br)cc1S(=O)(=O)NCC1CC2CN(C(=O)O)CC2C1
InChIInChI=1S/C14H19BrN4O4S/c15-11-3-12(13(16)17-5-11)24(22,23)18-4-8-1-9-6-19(14(20)21)7-10(9)2-8/h3,5,8-10,18H,1-2,4,6-7H2,(H2,16,17)(H,20,21)
InChIKeyJLQXXBKUDNJLQM-UHFFFAOYSA-N
XLogP1.34
TPSA125.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
The IUPAC name of 5-[[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid (CID 123879064) is 5-[[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-[[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
The canonical SMILES for 5-[[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid is Nc1ncc(Br)cc1S(=O)(=O)NCC1CC2CN(C(=O)O)CC2C1.
What is the InChIKey of 5-[[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
The InChIKey is JLQXXBKUDNJLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O4S/c15-11-3-12(13(16)17-5-11)24(22,23)18-4-8-1-9-6-19(14(20)21)7-10(9)2-8/h3,5,8-10,18H,1-2,4,6-7H2,(H2,16,17)(H,20,21).
What are the key properties of 5-[[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
5-[[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid has a molecular weight of 419.30 g/mol, XLogP of 1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid is sourced from PubChem (CID 123879064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).