N-[(E)-(6-methoxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2,4,6-tri(propan-2-yl)benzenesulfonamide

C27H38N2O3S — CID 153336472

IUPACN-[(E)-(6-methoxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCOc1ccc2c(c1)CC(C)C/C2=N\NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C27H38N2O3S/c1-16(2)20-14-24(17(3)4)27(25(15-20)18(5)6)33(30,31)29-28-26-12-19(7)11-21-13-22(32-8)9-10-23(21)26/h9-10,13-19,29H,11-12H2,1-8H3/b28-26+
InChIKeyDWVZATHPBGMOST-BYCLXTJYSA-N
MW470.68 g/mol
LogP6.33
Rot. Bonds7

About N-[(E)-(6-methoxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2,4,6-tri(propan-2-yl)benzenesulfonamide

N-[(E)-(6-methoxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2,4,6-tri(propan-2-yl)benzenesulfonamide (PubChem CID 153336472) has the molecular formula C27H38N2O3S and a molecular weight of 470.68 g/mol. Its IUPAC name is N-[(E)-(6-methoxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2,4,6-tri(propan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(6-methoxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2,4,6-tri(propan-2-yl)benzenesulfonamide
PubChem CID153336472
Molecular FormulaC27H38N2O3S
Molecular Weight470.68 g/mol
Exact Mass470.26
IUPAC NameN-[(E)-(6-methoxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCOc1ccc2c(c1)CC(C)C/C2=N\NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C27H38N2O3S/c1-16(2)20-14-24(17(3)4)27(25(15-20)18(5)6)33(30,31)29-28-26-12-19(7)11-21-13-22(32-8)9-10-23(21)26/h9-10,13-19,29H,11-12H2,1-8H3/b28-26+
InChIKeyDWVZATHPBGMOST-BYCLXTJYSA-N
XLogP6.33
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.68
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(6-methoxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The IUPAC name of N-[(E)-(6-methoxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2,4,6-tri(propan-2-yl)benzenesulfonamide (CID 153336472) is N-[(E)-(6-methoxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2,4,6-tri(propan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[(E)-(6-methoxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The canonical SMILES for N-[(E)-(6-methoxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2,4,6-tri(propan-2-yl)benzenesulfonamide is COc1ccc2c(c1)CC(C)C/C2=N\NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of N-[(E)-(6-methoxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The InChIKey is DWVZATHPBGMOST-BYCLXTJYSA-N. The full InChI is InChI=1S/C27H38N2O3S/c1-16(2)20-14-24(17(3)4)27(25(15-20)18(5)6)33(30,31)29-28-26-12-19(7)11-21-13-22(32-8)9-10-23(21)26/h9-10,13-19,29H,11-12H2,1-8H3/b28-26+.
What are the key properties of N-[(E)-(6-methoxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
N-[(E)-(6-methoxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2,4,6-tri(propan-2-yl)benzenesulfonamide has a molecular weight of 470.68 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(6-methoxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2,4,6-tri(propan-2-yl)benzenesulfonamide is sourced from PubChem (CID 153336472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).