N-[(2S)-2-[5-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]propyl]-2,4-dinitrobenzenesulfonamide

C35H39N5O7S — CID 54478802

IUPACN-[(2S)-2-[5-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]propyl]-2,4-dinitrobenzenesulfonamide
SMILESCc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C35H39N5O7S/c1-20-14-21(2)16-23(15-20)33-32(22(3)19-36-48(46,47)31-13-11-27(39(42)43)18-30(31)40(44)45)28-17-24(6-12-29(28)37-33)35(4,5)34(41)38-25-7-8-26(38)10-9-25/h6,11-18,22,25-26,36-37H,7-10,19H2,1-5H3/t22-,25?,26?/m1/s1
InChIKeyXNNLDXUNDAZINI-IKJWCUOUSA-N
MW673.79 g/mol
LogP6.78
Rot. Bonds10

About N-[(2S)-2-[5-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]propyl]-2,4-dinitrobenzenesulfonamide

N-[(2S)-2-[5-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]propyl]-2,4-dinitrobenzenesulfonamide (PubChem CID 54478802) has the molecular formula C35H39N5O7S and a molecular weight of 673.79 g/mol. Its IUPAC name is N-[(2S)-2-[5-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]propyl]-2,4-dinitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-[5-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]propyl]-2,4-dinitrobenzenesulfonamide
PubChem CID54478802
Molecular FormulaC35H39N5O7S
Molecular Weight673.79 g/mol
Exact Mass673.26
IUPAC NameN-[(2S)-2-[5-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]propyl]-2,4-dinitrobenzenesulfonamide
SMILESCc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C35H39N5O7S/c1-20-14-21(2)16-23(15-20)33-32(22(3)19-36-48(46,47)31-13-11-27(39(42)43)18-30(31)40(44)45)28-17-24(6-12-29(28)37-33)35(4,5)34(41)38-25-7-8-26(38)10-9-25/h6,11-18,22,25-26,36-37H,7-10,19H2,1-5H3/t22-,25?,26?/m1/s1
InChIKeyXNNLDXUNDAZINI-IKJWCUOUSA-N
XLogP6.78
TPSA168.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.79
LogP ≤ 56.78
H-Bond Donors ≤ 52
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'}

Analyze N-[(2S)-2-[5-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]propyl]-2,4-dinitrobenzenesulfonamide with MolForge

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Related Compounds

methyl 2-[2-(3,5-dimethylphenyl)-3-[1-[(4-nitrophenyl)sulfonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate
CID 21357721
ethoxyethane;methyl 2-[2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropanoate;methyl 2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-[(4-nitrophenyl)sulfonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate;(2S)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine;trifluoroborane
CID 162183172
tert-butyl 3-[2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]propylamino]propanoate
CID 70270558
1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-[(5-hydroxy-2-methyl-5-pyridin-4-ylpent-3-en-2-yl)amino]ethyl]-1H-indol-5-yl]-2-methylpropan-1-one
CID 54262527
1-(2-azabicyclo[2.2.2]octan-2-yl)-2-(3-butan-2-yl-2-phenyl-1H-indol-5-yl)-2-methylpropan-1-one
CID 21357712
2-methyl-5-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103834036
N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 90534850
1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-(2-pyridin-3-ylethylamino)ethyl]-1H-indol-5-yl]-2-methylpropan-1-one
CID 101132442
3-[2-[2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]ethyl]-1-methylpyridin-2-one
CID 101132443
1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-[2-(6-methoxy-3-pyridinyl)ethylamino]ethyl]-1H-indol-5-yl]-2-methylpropan-1-one
CID 101132447
methyl 3,3,3-trifluoro-2-(2-methyl-5-nitro-1H-indol-3-yl)propanoate
CID 75530455
N-(2-cyclopropyl-2-hydroxyethyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 63298724

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[5-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]propyl]-2,4-dinitrobenzenesulfonamide?
The IUPAC name of N-[(2S)-2-[5-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]propyl]-2,4-dinitrobenzenesulfonamide (CID 54478802) is N-[(2S)-2-[5-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]propyl]-2,4-dinitrobenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-[5-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]propyl]-2,4-dinitrobenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-[5-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]propyl]-2,4-dinitrobenzenesulfonamide is Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1.
What is the InChIKey of N-[(2S)-2-[5-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]propyl]-2,4-dinitrobenzenesulfonamide?
The InChIKey is XNNLDXUNDAZINI-IKJWCUOUSA-N. The full InChI is InChI=1S/C35H39N5O7S/c1-20-14-21(2)16-23(15-20)33-32(22(3)19-36-48(46,47)31-13-11-27(39(42)43)18-30(31)40(44)45)28-17-24(6-12-29(28)37-33)35(4,5)34(41)38-25-7-8-26(38)10-9-25/h6,11-18,22,25-26,36-37H,7-10,19H2,1-5H3/t22-,25?,26?/m1/s1.
What are the key properties of N-[(2S)-2-[5-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]propyl]-2,4-dinitrobenzenesulfonamide?
N-[(2S)-2-[5-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]propyl]-2,4-dinitrobenzenesulfonamide has a molecular weight of 673.79 g/mol, XLogP of 6.78, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[5-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]propyl]-2,4-dinitrobenzenesulfonamide is sourced from PubChem (CID 54478802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).