N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-3-nitrobenzenesulfonamide

C24H31N3O5S — CID 178110665

IUPACN-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-3-nitrobenzenesulfonamide
SMILESCOCCN(CC1CCCN(C2Cc3ccccc3C2)C1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H31N3O5S/c1-32-13-12-26(33(30,31)24-10-4-9-22(16-24)27(28)29)18-19-6-5-11-25(17-19)23-14-20-7-2-3-8-21(20)15-23/h2-4,7-10,16,19,23H,5-6,11-15,17-18H2,1H3
InChIKeyXEAJDJNXCITBOS-UHFFFAOYSA-N
MW473.60 g/mol
LogP3.11
Rot. Bonds9

About N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-3-nitrobenzenesulfonamide

N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-3-nitrobenzenesulfonamide (PubChem CID 178110665) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-3-nitrobenzenesulfonamide
PubChem CID178110665
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC NameN-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-3-nitrobenzenesulfonamide
SMILESCOCCN(CC1CCCN(C2Cc3ccccc3C2)C1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H31N3O5S/c1-32-13-12-26(33(30,31)24-10-4-9-22(16-24)27(28)29)18-19-6-5-11-25(17-19)23-14-20-7-2-3-8-21(20)15-23/h2-4,7-10,16,19,23H,5-6,11-15,17-18H2,1H3
InChIKeyXEAJDJNXCITBOS-UHFFFAOYSA-N
XLogP3.11
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-4-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 178110613
N-[[(3R)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-(2-methoxyethyl)acetamide
CID 97273009
N-(2-hydroxyethyl)-N-(2-methoxyethyl)-3-nitrobenzenesulfonamide
CID 104626174
N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-[(5-methylfuran-2-yl)methyl]ethanamine
CID 45195527
N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-[(5-methylpyrazolidin-3-yl)methyl]ethanamine
CID 74610318
N-(2-methoxyethyl)-N-[(1-prop-2-ynylpiperidin-3-yl)methyl]naphthalene-2-sulfonamide
CID 134133379
ethyl 2-[[[(3R)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl-(2-methoxyethyl)carbamoyl]amino]acetate
CID 25488529
2-(benzotriazol-2-yl)-N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)acetamide
CID 45172069
N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-1H-pyrrole-2-carboxamide
CID 72902576
N-(furan-3-ylmethyl)-N-(2-methoxyethyl)-3-nitrobenzenesulfonamide
CID 90582794
N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)pyridazine-4-carboxamide
CID 72930957
N-[[1-[(4-fluorophenyl)methyl]piperidin-3-yl]methyl]-N-(2-methoxyethyl)naphthalene-2-sulfonamide
CID 178110603

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-3-nitrobenzenesulfonamide (CID 178110665) is N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-3-nitrobenzenesulfonamide is COCCN(CC1CCCN(C2Cc3ccccc3C2)C1)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-3-nitrobenzenesulfonamide?
The InChIKey is XEAJDJNXCITBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-32-13-12-26(33(30,31)24-10-4-9-22(16-24)27(28)29)18-19-6-5-11-25(17-19)23-14-20-7-2-3-8-21(20)15-23/h2-4,7-10,16,19,23H,5-6,11-15,17-18H2,1H3.
What are the key properties of N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-3-nitrobenzenesulfonamide?
N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-3-nitrobenzenesulfonamide has a molecular weight of 473.60 g/mol, XLogP of 3.11, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 178110665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).