N-[(1-aminocycloheptyl)methyl]-5-bromo-3-methyltriazole-4-sulfonamide

C11H20BrN5O2S — CID 106466962

IUPACN-[(1-aminocycloheptyl)methyl]-5-bromo-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NCC1(N)CCCCCC1
InChIInChI=1S/C11H20BrN5O2S/c1-17-10(9(12)15-16-17)20(18,19)14-8-11(13)6-4-2-3-5-7-11/h14H,2-8,13H2,1H3
InChIKeyHBCZNVGITXLQOU-UHFFFAOYSA-N
MW366.29 g/mol
LogP0.91
Rot. Bonds4

About N-[(1-aminocycloheptyl)methyl]-5-bromo-3-methyltriazole-4-sulfonamide

N-[(1-aminocycloheptyl)methyl]-5-bromo-3-methyltriazole-4-sulfonamide (PubChem CID 106466962) has the molecular formula C11H20BrN5O2S and a molecular weight of 366.29 g/mol. Its IUPAC name is N-[(1-aminocycloheptyl)methyl]-5-bromo-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(1-aminocycloheptyl)methyl]-5-bromo-3-methyltriazole-4-sulfonamide
PubChem CID106466962
Molecular FormulaC11H20BrN5O2S
Molecular Weight366.29 g/mol
Exact Mass365.05
IUPAC NameN-[(1-aminocycloheptyl)methyl]-5-bromo-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NCC1(N)CCCCCC1
InChIInChI=1S/C11H20BrN5O2S/c1-17-10(9(12)15-16-17)20(18,19)14-8-11(13)6-4-2-3-5-7-11/h14H,2-8,13H2,1H3
InChIKeyHBCZNVGITXLQOU-UHFFFAOYSA-N
XLogP0.91
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.29
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1-aminocycloheptyl)methyl]-5-bromo-3-methyltriazole-4-sulfonamide?
The IUPAC name of N-[(1-aminocycloheptyl)methyl]-5-bromo-3-methyltriazole-4-sulfonamide (CID 106466962) is N-[(1-aminocycloheptyl)methyl]-5-bromo-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for N-[(1-aminocycloheptyl)methyl]-5-bromo-3-methyltriazole-4-sulfonamide?
The canonical SMILES for N-[(1-aminocycloheptyl)methyl]-5-bromo-3-methyltriazole-4-sulfonamide is Cn1nnc(Br)c1S(=O)(=O)NCC1(N)CCCCCC1.
What is the InChIKey of N-[(1-aminocycloheptyl)methyl]-5-bromo-3-methyltriazole-4-sulfonamide?
The InChIKey is HBCZNVGITXLQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrN5O2S/c1-17-10(9(12)15-16-17)20(18,19)14-8-11(13)6-4-2-3-5-7-11/h14H,2-8,13H2,1H3.
What are the key properties of N-[(1-aminocycloheptyl)methyl]-5-bromo-3-methyltriazole-4-sulfonamide?
N-[(1-aminocycloheptyl)methyl]-5-bromo-3-methyltriazole-4-sulfonamide has a molecular weight of 366.29 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminocycloheptyl)methyl]-5-bromo-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 106466962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).