5-(aminomethyl)-N-(5-bromo-2-pyridinyl)-1-propylpyrrole-3-sulfonamide

C13H17BrN4O2S — CID 106020628

IUPAC5-(aminomethyl)-N-(5-bromo-2-pyridinyl)-1-propylpyrrole-3-sulfonamide
SMILESCCCn1cc(S(=O)(=O)Nc2ccc(Br)cn2)cc1CN
InChIInChI=1S/C13H17BrN4O2S/c1-2-5-18-9-12(6-11(18)7-15)21(19,20)17-13-4-3-10(14)8-16-13/h3-4,6,8-9H,2,5,7,15H2,1H3,(H,16,17)
InChIKeyQEMMGJADBCMTOR-UHFFFAOYSA-N
MW373.28 g/mol
LogP2.32
Rot. Bonds6

About 5-(aminomethyl)-N-(5-bromo-2-pyridinyl)-1-propylpyrrole-3-sulfonamide

5-(aminomethyl)-N-(5-bromo-2-pyridinyl)-1-propylpyrrole-3-sulfonamide (PubChem CID 106020628) has the molecular formula C13H17BrN4O2S and a molecular weight of 373.28 g/mol. Its IUPAC name is 5-(aminomethyl)-N-(5-bromo-2-pyridinyl)-1-propylpyrrole-3-sulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-N-(5-bromo-2-pyridinyl)-1-propylpyrrole-3-sulfonamide
PubChem CID106020628
Molecular FormulaC13H17BrN4O2S
Molecular Weight373.28 g/mol
Exact Mass372.03
IUPAC Name5-(aminomethyl)-N-(5-bromo-2-pyridinyl)-1-propylpyrrole-3-sulfonamide
SMILESCCCn1cc(S(=O)(=O)Nc2ccc(Br)cn2)cc1CN
InChIInChI=1S/C13H17BrN4O2S/c1-2-5-18-9-12(6-11(18)7-15)21(19,20)17-13-4-3-10(14)8-16-13/h3-4,6,8-9H,2,5,7,15H2,1H3,(H,16,17)
InChIKeyQEMMGJADBCMTOR-UHFFFAOYSA-N
XLogP2.32
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-(5-bromo-2-pyridinyl)-1-propylpyrrole-3-sulfonamide?
The IUPAC name of 5-(aminomethyl)-N-(5-bromo-2-pyridinyl)-1-propylpyrrole-3-sulfonamide (CID 106020628) is 5-(aminomethyl)-N-(5-bromo-2-pyridinyl)-1-propylpyrrole-3-sulfonamide.
What is the SMILES notation for 5-(aminomethyl)-N-(5-bromo-2-pyridinyl)-1-propylpyrrole-3-sulfonamide?
The canonical SMILES for 5-(aminomethyl)-N-(5-bromo-2-pyridinyl)-1-propylpyrrole-3-sulfonamide is CCCn1cc(S(=O)(=O)Nc2ccc(Br)cn2)cc1CN.
What is the InChIKey of 5-(aminomethyl)-N-(5-bromo-2-pyridinyl)-1-propylpyrrole-3-sulfonamide?
The InChIKey is QEMMGJADBCMTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O2S/c1-2-5-18-9-12(6-11(18)7-15)21(19,20)17-13-4-3-10(14)8-16-13/h3-4,6,8-9H,2,5,7,15H2,1H3,(H,16,17).
What are the key properties of 5-(aminomethyl)-N-(5-bromo-2-pyridinyl)-1-propylpyrrole-3-sulfonamide?
5-(aminomethyl)-N-(5-bromo-2-pyridinyl)-1-propylpyrrole-3-sulfonamide has a molecular weight of 373.28 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-(5-bromo-2-pyridinyl)-1-propylpyrrole-3-sulfonamide is sourced from PubChem (CID 106020628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).