N-[bis(4-hexoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide

C32H42N2O4S — CID 102033565

IUPACN-[bis(4-hexoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
SMILESCCCCCCOc1ccc(C(=NNS(=O)(=O)c2ccc(C)cc2)c2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C32H42N2O4S/c1-4-6-8-10-24-37-29-18-14-27(15-19-29)32(33-34-39(35,36)31-22-12-26(3)13-23-31)28-16-20-30(21-17-28)38-25-11-9-7-5-2/h12-23,34H,4-11,24-25H2,1-3H3
InChIKeyBSTQGEOBBBMRLS-UHFFFAOYSA-N
MW550.77 g/mol
LogP7.64
Rot. Bonds17

About N-[bis(4-hexoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide

N-[bis(4-hexoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide (PubChem CID 102033565) has the molecular formula C32H42N2O4S and a molecular weight of 550.77 g/mol. Its IUPAC name is N-[bis(4-hexoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[bis(4-hexoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
PubChem CID102033565
Molecular FormulaC32H42N2O4S
Molecular Weight550.77 g/mol
Exact Mass550.29
IUPAC NameN-[bis(4-hexoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
SMILESCCCCCCOc1ccc(C(=NNS(=O)(=O)c2ccc(C)cc2)c2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C32H42N2O4S/c1-4-6-8-10-24-37-29-18-14-27(15-19-29)32(33-34-39(35,36)31-22-12-26(3)13-23-31)28-16-20-30(21-17-28)38-25-11-9-7-5-2/h12-23,34H,4-11,24-25H2,1-3H3
InChIKeyBSTQGEOBBBMRLS-UHFFFAOYSA-N
XLogP7.64
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.77
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[bis(4-hexoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[bis(4-hexoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide (CID 102033565) is N-[bis(4-hexoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[bis(4-hexoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[bis(4-hexoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide is CCCCCCOc1ccc(C(=NNS(=O)(=O)c2ccc(C)cc2)c2ccc(OCCCCCC)cc2)cc1.
What is the InChIKey of N-[bis(4-hexoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is BSTQGEOBBBMRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O4S/c1-4-6-8-10-24-37-29-18-14-27(15-19-29)32(33-34-39(35,36)31-22-12-26(3)13-23-31)28-16-20-30(21-17-28)38-25-11-9-7-5-2/h12-23,34H,4-11,24-25H2,1-3H3.
What are the key properties of N-[bis(4-hexoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide?
N-[bis(4-hexoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 550.77 g/mol, XLogP of 7.64, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(4-hexoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 102033565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).