[2-(isoquinolin-5-ylsulfonylamino)-3,3-dimethylbutyl] carbamate

C16H21N3O4S — CID 175382534

IUPAC[2-(isoquinolin-5-ylsulfonylamino)-3,3-dimethylbutyl] carbamate
SMILESCC(C)(C)C(COC(N)=O)NS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C16H21N3O4S/c1-16(2,3)14(10-23-15(17)20)19-24(21,22)13-6-4-5-11-9-18-8-7-12(11)13/h4-9,14,19H,10H2,1-3H3,(H2,17,20)
InChIKeyKESBVCQVPXGDLD-UHFFFAOYSA-N
MW351.43 g/mol
LogP2.02
Rot. Bonds5

About [2-(isoquinolin-5-ylsulfonylamino)-3,3-dimethylbutyl] carbamate

[2-(isoquinolin-5-ylsulfonylamino)-3,3-dimethylbutyl] carbamate (PubChem CID 175382534) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is [2-(isoquinolin-5-ylsulfonylamino)-3,3-dimethylbutyl] carbamate.

Molecular Properties

Compound Name[2-(isoquinolin-5-ylsulfonylamino)-3,3-dimethylbutyl] carbamate
PubChem CID175382534
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name[2-(isoquinolin-5-ylsulfonylamino)-3,3-dimethylbutyl] carbamate
SMILESCC(C)(C)C(COC(N)=O)NS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C16H21N3O4S/c1-16(2,3)14(10-23-15(17)20)19-24(21,22)13-6-4-5-11-9-18-8-7-12(11)13/h4-9,14,19H,10H2,1-3H3,(H2,17,20)
InChIKeyKESBVCQVPXGDLD-UHFFFAOYSA-N
XLogP2.02
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-3,3-dimethylbutan-2-yl]isoquinoline-5-sulfonamide
CID 25040448
(2R)-2-(isoquinolin-5-ylsulfonylamino)-3-methylbutanoic acid
CID 79009316
(2R)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid
CID 54991574
2-[1-(isoquinolin-5-ylsulfonylamino)propyl]guanidine
CID 70087930
(2R)-2-(isoquinolin-5-ylsulfonylamino)pentanoic acid
CID 104935427
2-(isoquinolin-5-ylsulfonylamino)-2-methylpropanoic acid
CID 61263233
N-(1-bromobutan-2-yl)isoquinoline-5-sulfonamide
CID 113271950
(2S)-N-isoquinolin-5-ylsulfonyl-2-methoxypropanamide
CID 95304570
N-(3-hydroxybutyl)isoquinoline-5-sulfonamide
CID 64910604
N-isoquinolin-5-ylsulfonyl-2-methoxypropanamide
CID 102556814
3-(isoquinolin-5-ylsulfonylamino)-2-methylpropanethioamide
CID 62667668
N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-5-sulfonamide
CID 115363092

Frequently Asked Questions

What is the IUPAC name of [2-(isoquinolin-5-ylsulfonylamino)-3,3-dimethylbutyl] carbamate?
The IUPAC name of [2-(isoquinolin-5-ylsulfonylamino)-3,3-dimethylbutyl] carbamate (CID 175382534) is [2-(isoquinolin-5-ylsulfonylamino)-3,3-dimethylbutyl] carbamate.
What is the SMILES notation for [2-(isoquinolin-5-ylsulfonylamino)-3,3-dimethylbutyl] carbamate?
The canonical SMILES for [2-(isoquinolin-5-ylsulfonylamino)-3,3-dimethylbutyl] carbamate is CC(C)(C)C(COC(N)=O)NS(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of [2-(isoquinolin-5-ylsulfonylamino)-3,3-dimethylbutyl] carbamate?
The InChIKey is KESBVCQVPXGDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-16(2,3)14(10-23-15(17)20)19-24(21,22)13-6-4-5-11-9-18-8-7-12(11)13/h4-9,14,19H,10H2,1-3H3,(H2,17,20).
What are the key properties of [2-(isoquinolin-5-ylsulfonylamino)-3,3-dimethylbutyl] carbamate?
[2-(isoquinolin-5-ylsulfonylamino)-3,3-dimethylbutyl] carbamate has a molecular weight of 351.43 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(isoquinolin-5-ylsulfonylamino)-3,3-dimethylbutyl] carbamate is sourced from PubChem (CID 175382534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).