tert-butyl N-[2-(isoquinolin-5-ylsulfonylamino)-1-phenylethyl]carbamate;isoquinoline-5-sulfonic acid;isoquinoline-5-sulfonyl chloride;2-phenylpropan-1-amine;N-(2-phenylpropyl)isoquinoline-5-sulfonamide;hydrochloride

C67H70Cl2N8O11S4 — CID 157127211

IUPACtert-butyl N-[2-(isoquinolin-5-ylsulfonylamino)-1-phenylethyl]carbamate;isoquinoline-5-sulfonic acid;isoquinoline-5-sulfonyl chloride;2-phenylpropan-1-amine;N-(2-phenylpropyl)isoquinoline-5-sulfonamide;hydrochloride
SMILESCC(C)(C)OC(=O)NC(CNS(=O)(=O)c1cccc2cnccc12)c1ccccc1.CC(CN)c1ccccc1.CC(CNS(=O)(=O)c1cccc2cnccc12)c1ccccc1.Cl.O=S(=O)(Cl)c1cccc2cnccc12.O=S(=O)(O)c1cccc2cnccc12
InChIInChI=1S/C22H25N3O4S.C18H18N2O2S.C9H6ClNO2S.C9H7NO3S.C9H13N.ClH/c1-22(2,3)29-21(26)25-19(16-8-5-4-6-9-16)15-24-30(27,28)20-11-7-10-17-14-23-13-12-18(17)20;1-14(15-6-3-2-4-7-15)12-20-23(21,22)18-9-5-8-16-13-19-11-10-17(16)18;10-14(12,13)9-3-1-2-7-6-11-5-4-8(7)9;11-14(12,13)9-3-1-2-7-6-10-5-4-8(7)9;1-8(7-10)9-5-3-2-4-6-9;/h4-14,19,24H,15H2,1-3H3,(H,25,26);2-11,13-14,20H,12H2,1H3;1-6H;1-6H,(H,11,12,13);2-6,8H,7,10H2,1H3;1H
InChIKeyFIKOVNPBBMUVEV-UHFFFAOYSA-N
MW1362.52 g/mol
LogP12.91
Rot. Bonds15

About tert-butyl N-[2-(isoquinolin-5-ylsulfonylamino)-1-phenylethyl]carbamate;isoquinoline-5-sulfonic acid;isoquinoline-5-sulfonyl chloride;2-phenylpropan-1-amine;N-(2-phenylpropyl)isoquinoline-5-sulfonamide;hydrochloride

tert-butyl N-[2-(isoquinolin-5-ylsulfonylamino)-1-phenylethyl]carbamate;isoquinoline-5-sulfonic acid;isoquinoline-5-sulfonyl chloride;2-phenylpropan-1-amine;N-(2-phenylpropyl)isoquinoline-5-sulfonamide;hydrochloride (PubChem CID 157127211) has the molecular formula C67H70Cl2N8O11S4 and a molecular weight of 1362.52 g/mol. Its IUPAC name is tert-butyl N-[2-(isoquinolin-5-ylsulfonylamino)-1-phenylethyl]carbamate;isoquinoline-5-sulfonic acid;isoquinoline-5-sulfonyl chloride;2-phenylpropan-1-amine;N-(2-phenylpropyl)isoquinoline-5-sulfonamide;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[2-(isoquinolin-5-ylsulfonylamino)-1-phenylethyl]carbamate;isoquinoline-5-sulfonic acid;isoquinoline-5-sulfonyl chloride;2-phenylpropan-1-amine;N-(2-phenylpropyl)isoquinoline-5-sulfonamide;hydrochloride
PubChem CID157127211
Molecular FormulaC67H70Cl2N8O11S4
Molecular Weight1362.52 g/mol
Exact Mass1360.34
IUPAC Nametert-butyl N-[2-(isoquinolin-5-ylsulfonylamino)-1-phenylethyl]carbamate;isoquinoline-5-sulfonic acid;isoquinoline-5-sulfonyl chloride;2-phenylpropan-1-amine;N-(2-phenylpropyl)isoquinoline-5-sulfonamide;hydrochloride
SMILESCC(C)(C)OC(=O)NC(CNS(=O)(=O)c1cccc2cnccc12)c1ccccc1.CC(CN)c1ccccc1.CC(CNS(=O)(=O)c1cccc2cnccc12)c1ccccc1.Cl.O=S(=O)(Cl)c1cccc2cnccc12.O=S(=O)(O)c1cccc2cnccc12
InChIInChI=1S/C22H25N3O4S.C18H18N2O2S.C9H6ClNO2S.C9H7NO3S.C9H13N.ClH/c1-22(2,3)29-21(26)25-19(16-8-5-4-6-9-16)15-24-30(27,28)20-11-7-10-17-14-23-13-12-18(17)20;1-14(15-6-3-2-4-7-15)12-20-23(21,22)18-9-5-8-16-13-19-11-10-17(16)18;10-14(12,13)9-3-1-2-7-6-11-5-4-8(7)9;11-14(12,13)9-3-1-2-7-6-10-5-4-8(7)9;1-8(7-10)9-5-3-2-4-6-9;/h4-14,19,24H,15H2,1-3H3,(H,25,26);2-11,13-14,20H,12H2,1H3;1-6H;1-6H,(H,11,12,13);2-6,8H,7,10H2,1H3;1H
InChIKeyFIKOVNPBBMUVEV-UHFFFAOYSA-N
XLogP12.91
TPSA296.76 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001362.52
LogP ≤ 512.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(isoquinolin-5-ylsulfonylamino)-1-phenylethyl]carbamate;isoquinoline-5-sulfonic acid;isoquinoline-5-sulfonyl chloride;2-phenylpropan-1-amine;N-(2-phenylpropyl)isoquinoline-5-sulfonamide;hydrochloride?
The IUPAC name of tert-butyl N-[2-(isoquinolin-5-ylsulfonylamino)-1-phenylethyl]carbamate;isoquinoline-5-sulfonic acid;isoquinoline-5-sulfonyl chloride;2-phenylpropan-1-amine;N-(2-phenylpropyl)isoquinoline-5-sulfonamide;hydrochloride (CID 157127211) is tert-butyl N-[2-(isoquinolin-5-ylsulfonylamino)-1-phenylethyl]carbamate;isoquinoline-5-sulfonic acid;isoquinoline-5-sulfonyl chloride;2-phenylpropan-1-amine;N-(2-phenylpropyl)isoquinoline-5-sulfonamide;hydrochloride.
What is the SMILES notation for tert-butyl N-[2-(isoquinolin-5-ylsulfonylamino)-1-phenylethyl]carbamate;isoquinoline-5-sulfonic acid;isoquinoline-5-sulfonyl chloride;2-phenylpropan-1-amine;N-(2-phenylpropyl)isoquinoline-5-sulfonamide;hydrochloride?
The canonical SMILES for tert-butyl N-[2-(isoquinolin-5-ylsulfonylamino)-1-phenylethyl]carbamate;isoquinoline-5-sulfonic acid;isoquinoline-5-sulfonyl chloride;2-phenylpropan-1-amine;N-(2-phenylpropyl)isoquinoline-5-sulfonamide;hydrochloride is CC(C)(C)OC(=O)NC(CNS(=O)(=O)c1cccc2cnccc12)c1ccccc1.CC(CN)c1ccccc1.CC(CNS(=O)(=O)c1cccc2cnccc12)c1ccccc1.Cl.O=S(=O)(Cl)c1cccc2cnccc12.O=S(=O)(O)c1cccc2cnccc12.
What is the InChIKey of tert-butyl N-[2-(isoquinolin-5-ylsulfonylamino)-1-phenylethyl]carbamate;isoquinoline-5-sulfonic acid;isoquinoline-5-sulfonyl chloride;2-phenylpropan-1-amine;N-(2-phenylpropyl)isoquinoline-5-sulfonamide;hydrochloride?
The InChIKey is FIKOVNPBBMUVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S.C18H18N2O2S.C9H6ClNO2S.C9H7NO3S.C9H13N.ClH/c1-22(2,3)29-21(26)25-19(16-8-5-4-6-9-16)15-24-30(27,28)20-11-7-10-17-14-23-13-12-18(17)20;1-14(15-6-3-2-4-7-15)12-20-23(21,22)18-9-5-8-16-13-19-11-10-17(16)18;10-14(12,13)9-3-1-2-7-6-11-5-4-8(7)9;11-14(12,13)9-3-1-2-7-6-10-5-4-8(7)9;1-8(7-10)9-5-3-2-4-6-9;/h4-14,19,24H,15H2,1-3H3,(H,25,26);2-11,13-14,20H,12H2,1H3;1-6H;1-6H,(H,11,12,13);2-6,8H,7,10H2,1H3;1H.
What are the key properties of tert-butyl N-[2-(isoquinolin-5-ylsulfonylamino)-1-phenylethyl]carbamate;isoquinoline-5-sulfonic acid;isoquinoline-5-sulfonyl chloride;2-phenylpropan-1-amine;N-(2-phenylpropyl)isoquinoline-5-sulfonamide;hydrochloride?
tert-butyl N-[2-(isoquinolin-5-ylsulfonylamino)-1-phenylethyl]carbamate;isoquinoline-5-sulfonic acid;isoquinoline-5-sulfonyl chloride;2-phenylpropan-1-amine;N-(2-phenylpropyl)isoquinoline-5-sulfonamide;hydrochloride has a molecular weight of 1362.52 g/mol, XLogP of 12.91, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(isoquinolin-5-ylsulfonylamino)-1-phenylethyl]carbamate;isoquinoline-5-sulfonic acid;isoquinoline-5-sulfonyl chloride;2-phenylpropan-1-amine;N-(2-phenylpropyl)isoquinoline-5-sulfonamide;hydrochloride is sourced from PubChem (CID 157127211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).