N-butan-2-yl-7-sulfamoyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

C14H21N3O3S — CID 110632531

IUPACN-butan-2-yl-7-sulfamoyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCC(C)NC(=O)N1CCc2ccc(S(N)(=O)=O)cc2C1
InChIInChI=1S/C14H21N3O3S/c1-3-10(2)16-14(18)17-7-6-11-4-5-13(21(15,19)20)8-12(11)9-17/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,16,18)(H2,15,19,20)
InChIKeyPUXHNPSTYIBUAZ-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.20
Rot. Bonds3

About N-butan-2-yl-7-sulfamoyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-butan-2-yl-7-sulfamoyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 110632531) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is N-butan-2-yl-7-sulfamoyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-7-sulfamoyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID110632531
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC NameN-butan-2-yl-7-sulfamoyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCC(C)NC(=O)N1CCc2ccc(S(N)(=O)=O)cc2C1
InChIInChI=1S/C14H21N3O3S/c1-3-10(2)16-14(18)17-7-6-11-4-5-13(21(15,19)20)8-12(11)9-17/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,16,18)(H2,15,19,20)
InChIKeyPUXHNPSTYIBUAZ-UHFFFAOYSA-N
XLogP1.20
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-7-sulfamoyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110354899
2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294064
2-[2-(4-ethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294085
2-(4-tert-butylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294078
2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294055
3-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine-7-sulfonamide
CID 21434436
2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294059
2-[3-(4-fluorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110632520
5-sulfamoyl-1,3-dihydroisoindole-2-carboxylic acid
CID 71089634
2-propanoyl-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride
CID 82022988
7-tert-butyl-N-(5-hydroxypentan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110028319
N-(5-methylhexan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 78833930

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-7-sulfamoyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-butan-2-yl-7-sulfamoyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 110632531) is N-butan-2-yl-7-sulfamoyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-butan-2-yl-7-sulfamoyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-butan-2-yl-7-sulfamoyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCC(C)NC(=O)N1CCc2ccc(S(N)(=O)=O)cc2C1.
What is the InChIKey of N-butan-2-yl-7-sulfamoyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is PUXHNPSTYIBUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-3-10(2)16-14(18)17-7-6-11-4-5-13(21(15,19)20)8-12(11)9-17/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,16,18)(H2,15,19,20).
What are the key properties of N-butan-2-yl-7-sulfamoyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-butan-2-yl-7-sulfamoyl-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 311.41 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-7-sulfamoyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 110632531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).