4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate

C23H28N2O7S — CID 87853296

IUPAC4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(OCc1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1
InChIInChI=1S/C16H20N2O4.C7H8O3S/c19-16(15-9-12-3-1-2-4-14(12)17-15)22-10-11-5-7-13(8-6-11)18(20)21;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,12,14-15,17H,1-4,9-10H2;2-5H,1H3,(H,8,9,10)/t12-,14-,15-;/m0./s1
InChIKeyVTGNIKQJPLNJKK-XJPBFQKESA-N
MW476.55 g/mol
LogP3.80
Rot. Bonds5

About 4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate

4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate (PubChem CID 87853296) has the molecular formula C23H28N2O7S and a molecular weight of 476.55 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
PubChem CID87853296
Molecular FormulaC23H28N2O7S
Molecular Weight476.55 g/mol
Exact Mass476.16
IUPAC Name4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(OCc1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1
InChIInChI=1S/C16H20N2O4.C7H8O3S/c19-16(15-9-12-3-1-2-4-14(12)17-15)22-10-11-5-7-13(8-6-11)18(20)21;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,12,14-15,17H,1-4,9-10H2;2-5H,1H3,(H,8,9,10)/t12-,14-,15-;/m0./s1
InChIKeyVTGNIKQJPLNJKK-XJPBFQKESA-N
XLogP3.80
TPSA135.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.80
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-methylbutanoic acid;4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2R,3R)-2-amino-3-methylpentanoate
CID 158841372
4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2S,3S,6R,7R)-7-amino-3-chloro-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 86734113
(4-nitrophenyl)methyl 1-acetylpiperidine-4-carboxylate
CID 78764011
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-nitrophenoxy)piperidin-1-yl]methanone;hydrochloride
CID 119334475
(4-nitrophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42990335
(4-nitrophenyl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 1077245
N-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119337006
(4-nitrophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2573982
2-(4-methylphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9326648
(4-nitrophenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2872535
[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propanoyl] (2S)-pyrrolidine-2-carboxylate
CID 57231371
4-[(4-nitrophenyl)methoxycarbonyl]piperidine-1-carboxylic acid
CID 56995490

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
The IUPAC name of 4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate (CID 87853296) is 4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate.
What is the SMILES notation for 4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
The canonical SMILES for 4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate is Cc1ccc(S(=O)(=O)O)cc1.O=C(OCc1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1.
What is the InChIKey of 4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
The InChIKey is VTGNIKQJPLNJKK-XJPBFQKESA-N. The full InChI is InChI=1S/C16H20N2O4.C7H8O3S/c19-16(15-9-12-3-1-2-4-14(12)17-15)22-10-11-5-7-13(8-6-11)18(20)21;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,12,14-15,17H,1-4,9-10H2;2-5H,1H3,(H,8,9,10)/t12-,14-,15-;/m0./s1.
What are the key properties of 4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate has a molecular weight of 476.55 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate is sourced from PubChem (CID 87853296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).