N-[5-(4,5-dihydro-1H-imidazol-2-yl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methanesulfonamide;hydrate;hydrobromide

C14H22BrN3O4S — CID 57370119

IUPACN-[5-(4,5-dihydro-1H-imidazol-2-yl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methanesulfonamide;hydrate;hydrobromide
SMILESBr.CS(=O)(=O)Nc1c(O)ccc2c1CCCC2C1=NCCN1.O
InChIInChI=1S/C14H19N3O3S.BrH.H2O/c1-21(19,20)17-13-10-3-2-4-11(14-15-7-8-16-14)9(10)5-6-12(13)18;;/h5-6,11,17-18H,2-4,7-8H2,1H3,(H,15,16);1H;1H2
InChIKeyPRYXREGSOWDDDR-UHFFFAOYSA-N
MW408.32 g/mol
LogP0.94
Rot. Bonds3

About N-[5-(4,5-dihydro-1H-imidazol-2-yl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methanesulfonamide;hydrate;hydrobromide

N-[5-(4,5-dihydro-1H-imidazol-2-yl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methanesulfonamide;hydrate;hydrobromide (PubChem CID 57370119) has the molecular formula C14H22BrN3O4S and a molecular weight of 408.32 g/mol. Its IUPAC name is N-[5-(4,5-dihydro-1H-imidazol-2-yl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methanesulfonamide;hydrate;hydrobromide.

Molecular Properties

Compound NameN-[5-(4,5-dihydro-1H-imidazol-2-yl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methanesulfonamide;hydrate;hydrobromide
PubChem CID57370119
Molecular FormulaC14H22BrN3O4S
Molecular Weight408.32 g/mol
Exact Mass407.05
IUPAC NameN-[5-(4,5-dihydro-1H-imidazol-2-yl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methanesulfonamide;hydrate;hydrobromide
SMILESBr.CS(=O)(=O)Nc1c(O)ccc2c1CCCC2C1=NCCN1.O
InChIInChI=1S/C14H19N3O3S.BrH.H2O/c1-21(19,20)17-13-10-3-2-4-11(14-15-7-8-16-14)9(10)5-6-12(13)18;;/h5-6,11,17-18H,2-4,7-8H2,1H3,(H,15,16);1H;1H2
InChIKeyPRYXREGSOWDDDR-UHFFFAOYSA-N
XLogP0.94
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4,5-dihydro-1H-imidazol-2-yl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methanesulfonamide;hydrate;hydrobromide?
The IUPAC name of N-[5-(4,5-dihydro-1H-imidazol-2-yl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methanesulfonamide;hydrate;hydrobromide (CID 57370119) is N-[5-(4,5-dihydro-1H-imidazol-2-yl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methanesulfonamide;hydrate;hydrobromide.
What is the SMILES notation for N-[5-(4,5-dihydro-1H-imidazol-2-yl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methanesulfonamide;hydrate;hydrobromide?
The canonical SMILES for N-[5-(4,5-dihydro-1H-imidazol-2-yl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methanesulfonamide;hydrate;hydrobromide is Br.CS(=O)(=O)Nc1c(O)ccc2c1CCCC2C1=NCCN1.O.
What is the InChIKey of N-[5-(4,5-dihydro-1H-imidazol-2-yl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methanesulfonamide;hydrate;hydrobromide?
The InChIKey is PRYXREGSOWDDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S.BrH.H2O/c1-21(19,20)17-13-10-3-2-4-11(14-15-7-8-16-14)9(10)5-6-12(13)18;;/h5-6,11,17-18H,2-4,7-8H2,1H3,(H,15,16);1H;1H2.
What are the key properties of N-[5-(4,5-dihydro-1H-imidazol-2-yl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methanesulfonamide;hydrate;hydrobromide?
N-[5-(4,5-dihydro-1H-imidazol-2-yl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methanesulfonamide;hydrate;hydrobromide has a molecular weight of 408.32 g/mol, XLogP of 0.94, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4,5-dihydro-1H-imidazol-2-yl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methanesulfonamide;hydrate;hydrobromide is sourced from PubChem (CID 57370119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).