tert-butyl N-[(E)-3-(4-nitrophenyl)prop-2-enyl]-N-[2-[(7-phenylisoquinolin-5-yl)sulfonylamino]ethyl]carbamate

C31H32N4O6S — CID 69310839

IUPACtert-butyl N-[(E)-3-(4-nitrophenyl)prop-2-enyl]-N-[2-[(7-phenylisoquinolin-5-yl)sulfonylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(C/C=C/c1ccc([N+](=O)[O-])cc1)CCNS(=O)(=O)c1cc(-c2ccccc2)cc2cnccc12
InChIInChI=1S/C31H32N4O6S/c1-31(2,3)41-30(36)34(18-7-8-23-11-13-27(14-12-23)35(37)38)19-17-33-42(39,40)29-21-25(24-9-5-4-6-10-24)20-26-22-32-16-15-28(26)29/h4-16,20-22,33H,17-19H2,1-3H3/b8-7+
InChIKeyOWEHKTQPGIUFBV-BQYQJAHWSA-N
MW588.69 g/mol
LogP6.04
Rot. Bonds10

About tert-butyl N-[(E)-3-(4-nitrophenyl)prop-2-enyl]-N-[2-[(7-phenylisoquinolin-5-yl)sulfonylamino]ethyl]carbamate

tert-butyl N-[(E)-3-(4-nitrophenyl)prop-2-enyl]-N-[2-[(7-phenylisoquinolin-5-yl)sulfonylamino]ethyl]carbamate (PubChem CID 69310839) has the molecular formula C31H32N4O6S and a molecular weight of 588.69 g/mol. Its IUPAC name is tert-butyl N-[(E)-3-(4-nitrophenyl)prop-2-enyl]-N-[2-[(7-phenylisoquinolin-5-yl)sulfonylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-3-(4-nitrophenyl)prop-2-enyl]-N-[2-[(7-phenylisoquinolin-5-yl)sulfonylamino]ethyl]carbamate
PubChem CID69310839
Molecular FormulaC31H32N4O6S
Molecular Weight588.69 g/mol
Exact Mass588.20
IUPAC Nametert-butyl N-[(E)-3-(4-nitrophenyl)prop-2-enyl]-N-[2-[(7-phenylisoquinolin-5-yl)sulfonylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(C/C=C/c1ccc([N+](=O)[O-])cc1)CCNS(=O)(=O)c1cc(-c2ccccc2)cc2cnccc12
InChIInChI=1S/C31H32N4O6S/c1-31(2,3)41-30(36)34(18-7-8-23-11-13-27(14-12-23)35(37)38)19-17-33-42(39,40)29-21-25(24-9-5-4-6-10-24)20-26-22-32-16-15-28(26)29/h4-16,20-22,33H,17-19H2,1-3H3/b8-7+
InChIKeyOWEHKTQPGIUFBV-BQYQJAHWSA-N
XLogP6.04
TPSA131.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.69
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[3-(2-chloro-4-nitrophenyl)propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide
CID 91596036
5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(4-nitrophenyl)propyl]amino]ethyl-sulfinatoamino]-7-pyridin-3-ylisoquinoline
CID 69313553
7-[3-(methanesulfonamido)phenyl]-N-[2-[3-(4-nitrophenyl)propylamino]ethyl]isoquinoline-5-sulfonamide
CID 58812030
7-[3-(difluoromethyl)phenyl]-N-[2-[3-(4-nitrophenyl)propylamino]ethyl]isoquinoline-5-sulfonamide;dihydrochloride
CID 131727178
N-[2-[(2-hydroxy-3-phenylpropyl)amino]ethyl]-7-phenylisoquinoline-5-sulfonamide
CID 58812031
N-[3-[2-(4-methylsulfonylphenoxy)ethylamino]propyl]-7-phenylisoquinoline-5-sulfonamide
CID 58816132
4-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]butanoic acid
CID 138963735
N-[2-[[2,3-dihydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]propyl]amino]ethyl]-7-phenylisoquinoline-5-sulfonamide
CID 91463873
tert-butyl N-methyl-N-[2-[(4-nitrophenyl)methylsulfonylamino]ethyl]carbamate
CID 52872862
N-[2-[3-(2-benzyl-4-methylphenoxy)propyl-[bis(4-methoxyphenyl)methyl]amino]ethyl]-7-(3-hydroxyphenyl)isoquinoline-5-sulfonamide
CID 142955486
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]acetate
CID 11091954
5-[[4,5-dihydroxy-5-(4-nitrophenyl)pentan-2-yl]-sulfinatoamino]-7-phenylisoquinoline
CID 90937322

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-3-(4-nitrophenyl)prop-2-enyl]-N-[2-[(7-phenylisoquinolin-5-yl)sulfonylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-3-(4-nitrophenyl)prop-2-enyl]-N-[2-[(7-phenylisoquinolin-5-yl)sulfonylamino]ethyl]carbamate (CID 69310839) is tert-butyl N-[(E)-3-(4-nitrophenyl)prop-2-enyl]-N-[2-[(7-phenylisoquinolin-5-yl)sulfonylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-3-(4-nitrophenyl)prop-2-enyl]-N-[2-[(7-phenylisoquinolin-5-yl)sulfonylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-3-(4-nitrophenyl)prop-2-enyl]-N-[2-[(7-phenylisoquinolin-5-yl)sulfonylamino]ethyl]carbamate is CC(C)(C)OC(=O)N(C/C=C/c1ccc([N+](=O)[O-])cc1)CCNS(=O)(=O)c1cc(-c2ccccc2)cc2cnccc12.
What is the InChIKey of tert-butyl N-[(E)-3-(4-nitrophenyl)prop-2-enyl]-N-[2-[(7-phenylisoquinolin-5-yl)sulfonylamino]ethyl]carbamate?
The InChIKey is OWEHKTQPGIUFBV-BQYQJAHWSA-N. The full InChI is InChI=1S/C31H32N4O6S/c1-31(2,3)41-30(36)34(18-7-8-23-11-13-27(14-12-23)35(37)38)19-17-33-42(39,40)29-21-25(24-9-5-4-6-10-24)20-26-22-32-16-15-28(26)29/h4-16,20-22,33H,17-19H2,1-3H3/b8-7+.
What are the key properties of tert-butyl N-[(E)-3-(4-nitrophenyl)prop-2-enyl]-N-[2-[(7-phenylisoquinolin-5-yl)sulfonylamino]ethyl]carbamate?
tert-butyl N-[(E)-3-(4-nitrophenyl)prop-2-enyl]-N-[2-[(7-phenylisoquinolin-5-yl)sulfonylamino]ethyl]carbamate has a molecular weight of 588.69 g/mol, XLogP of 6.04, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-3-(4-nitrophenyl)prop-2-enyl]-N-[2-[(7-phenylisoquinolin-5-yl)sulfonylamino]ethyl]carbamate is sourced from PubChem (CID 69310839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).