carbamoyl 6-(5-methoxybenzotriazol-1-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonate

C17H17N5O5S — CID 175462579

IUPACcarbamoyl 6-(5-methoxybenzotriazol-1-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonate
SMILESCOc1ccc2c(c1)nnn2-c1ccc2c(c1)CCN(S(=O)(=O)OC(N)=O)C2
InChIInChI=1S/C17H17N5O5S/c1-26-14-4-5-16-15(9-14)19-20-22(16)13-3-2-12-10-21(7-6-11(12)8-13)28(24,25)27-17(18)23/h2-5,8-9H,6-7,10H2,1H3,(H2,18,23)
InChIKeyDKOMQDOSMLHECL-UHFFFAOYSA-N
MW403.42 g/mol
LogP1.13
Rot. Bonds4

About carbamoyl 6-(5-methoxybenzotriazol-1-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonate

carbamoyl 6-(5-methoxybenzotriazol-1-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonate (PubChem CID 175462579) has the molecular formula C17H17N5O5S and a molecular weight of 403.42 g/mol. Its IUPAC name is carbamoyl 6-(5-methoxybenzotriazol-1-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonate.

Molecular Properties

Compound Namecarbamoyl 6-(5-methoxybenzotriazol-1-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonate
PubChem CID175462579
Molecular FormulaC17H17N5O5S
Molecular Weight403.42 g/mol
Exact Mass403.10
IUPAC Namecarbamoyl 6-(5-methoxybenzotriazol-1-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonate
SMILESCOc1ccc2c(c1)nnn2-c1ccc2c(c1)CCN(S(=O)(=O)OC(N)=O)C2
InChIInChI=1S/C17H17N5O5S/c1-26-14-4-5-16-15(9-14)19-20-22(16)13-3-2-12-10-21(7-6-11(12)8-13)28(24,25)27-17(18)23/h2-5,8-9H,6-7,10H2,1H3,(H2,18,23)
InChIKeyDKOMQDOSMLHECL-UHFFFAOYSA-N
XLogP1.13
TPSA129.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze carbamoyl 6-(5-methoxybenzotriazol-1-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonate with MolForge

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Related Compounds

[3-(5-methoxybenzotriazol-1-yl)phenyl]sulfamoyl carbamate
CID 175462596
1-[3-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]ethanone
CID 110726151
1-(3-methoxyphenyl)benzotriazole-5-carboxylic acid
CID 29077186
(1S)-1-[4-(5-methoxybenzotriazol-1-yl)phenyl]ethanamine
CID 164599725
N-[4-(5-methoxybenzotriazol-1-yl)phenyl]sulfonylformamide
CID 175462571
6-methoxy-2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 110726130
6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl fluoride
CID 172635030
3-fluoro-4-(5-methoxybenzotriazol-1-yl)benzoic acid
CID 169099382
ethyl 2-(5-methoxybenzotriazol-1-yl)benzoate
CID 102097625
2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 18759834
(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone
CID 110726069
7-(benzotriazol-1-yl)-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 154995174

Frequently Asked Questions

What is the IUPAC name of carbamoyl 6-(5-methoxybenzotriazol-1-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonate?
The IUPAC name of carbamoyl 6-(5-methoxybenzotriazol-1-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonate (CID 175462579) is carbamoyl 6-(5-methoxybenzotriazol-1-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonate.
What is the SMILES notation for carbamoyl 6-(5-methoxybenzotriazol-1-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonate?
The canonical SMILES for carbamoyl 6-(5-methoxybenzotriazol-1-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonate is COc1ccc2c(c1)nnn2-c1ccc2c(c1)CCN(S(=O)(=O)OC(N)=O)C2.
What is the InChIKey of carbamoyl 6-(5-methoxybenzotriazol-1-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonate?
The InChIKey is DKOMQDOSMLHECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O5S/c1-26-14-4-5-16-15(9-14)19-20-22(16)13-3-2-12-10-21(7-6-11(12)8-13)28(24,25)27-17(18)23/h2-5,8-9H,6-7,10H2,1H3,(H2,18,23).
What are the key properties of carbamoyl 6-(5-methoxybenzotriazol-1-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonate?
carbamoyl 6-(5-methoxybenzotriazol-1-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonate has a molecular weight of 403.42 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 6-(5-methoxybenzotriazol-1-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonate is sourced from PubChem (CID 175462579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).