N-[4-(4-hexoxyphenyl)iminocyclohexa-2,5-dien-1-ylidene]-2,4,6-tri(propan-2-yl)benzenesulfonamide

C33H44N2O3S — CID 54048564

IUPACN-[4-(4-hexoxyphenyl)iminocyclohexa-2,5-dien-1-ylidene]-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCCCCCCOc1ccc(N=C2C=CC(=NS(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)C=C2)cc1
InChIInChI=1S/C33H44N2O3S/c1-8-9-10-11-20-38-30-18-16-28(17-19-30)34-27-12-14-29(15-13-27)35-39(36,37)33-31(24(4)5)21-26(23(2)3)22-32(33)25(6)7/h12-19,21-25H,8-11,20H2,1-7H3/b34-27-,35-29+
InChIKeyLRGPVXYHCVTHCB-YCKPUNAVSA-N
MW548.79 g/mol
LogP9.04
Rot. Bonds12

About N-[4-(4-hexoxyphenyl)iminocyclohexa-2,5-dien-1-ylidene]-2,4,6-tri(propan-2-yl)benzenesulfonamide

N-[4-(4-hexoxyphenyl)iminocyclohexa-2,5-dien-1-ylidene]-2,4,6-tri(propan-2-yl)benzenesulfonamide (PubChem CID 54048564) has the molecular formula C33H44N2O3S and a molecular weight of 548.79 g/mol. Its IUPAC name is N-[4-(4-hexoxyphenyl)iminocyclohexa-2,5-dien-1-ylidene]-2,4,6-tri(propan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-hexoxyphenyl)iminocyclohexa-2,5-dien-1-ylidene]-2,4,6-tri(propan-2-yl)benzenesulfonamide
PubChem CID54048564
Molecular FormulaC33H44N2O3S
Molecular Weight548.79 g/mol
Exact Mass548.31
IUPAC NameN-[4-(4-hexoxyphenyl)iminocyclohexa-2,5-dien-1-ylidene]-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCCCCCCOc1ccc(N=C2C=CC(=NS(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)C=C2)cc1
InChIInChI=1S/C33H44N2O3S/c1-8-9-10-11-20-38-30-18-16-28(17-19-30)34-27-12-14-29(15-13-27)35-39(36,37)33-31(24(4)5)21-26(23(2)3)22-32(33)25(6)7/h12-19,21-25H,8-11,20H2,1-7H3/b34-27-,35-29+
InChIKeyLRGPVXYHCVTHCB-YCKPUNAVSA-N
XLogP9.04
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.79
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-hexoxyanilino)-2-methylsulfonylphenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 54256204
bis(4-heptoxyphenyl)diazene
CID 13087198
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-hexoxy-4-[4-[1-[4-(4-hexoxyphenyl)sulfonylphenoxy]ethoxy]phenyl]sulfonylbenzene
CID 139826928
(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 101490875
ethyl 2-[3-[[2-(4-hexoxyanilino)-5-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]carbamoyl]phenyl]sulfonyliminoacetate
CID 54293937
1,4-dipentoxybenzene
CID 18314717
1-propan-2-yl-4-[5-[2-(2-propoxyethoxy)ethoxy]pentoxy]benzene
CID 176559998
7-heptoxy-2-propan-2-ylnaphthalene-1-carbaldehyde
CID 144570557
1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene
CID 23437512
(1R)-1-(4-octoxyphenyl)ethanol
CID 55223040

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-hexoxyphenyl)iminocyclohexa-2,5-dien-1-ylidene]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The IUPAC name of N-[4-(4-hexoxyphenyl)iminocyclohexa-2,5-dien-1-ylidene]-2,4,6-tri(propan-2-yl)benzenesulfonamide (CID 54048564) is N-[4-(4-hexoxyphenyl)iminocyclohexa-2,5-dien-1-ylidene]-2,4,6-tri(propan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[4-(4-hexoxyphenyl)iminocyclohexa-2,5-dien-1-ylidene]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The canonical SMILES for N-[4-(4-hexoxyphenyl)iminocyclohexa-2,5-dien-1-ylidene]-2,4,6-tri(propan-2-yl)benzenesulfonamide is CCCCCCOc1ccc(N=C2C=CC(=NS(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)C=C2)cc1.
What is the InChIKey of N-[4-(4-hexoxyphenyl)iminocyclohexa-2,5-dien-1-ylidene]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The InChIKey is LRGPVXYHCVTHCB-YCKPUNAVSA-N. The full InChI is InChI=1S/C33H44N2O3S/c1-8-9-10-11-20-38-30-18-16-28(17-19-30)34-27-12-14-29(15-13-27)35-39(36,37)33-31(24(4)5)21-26(23(2)3)22-32(33)25(6)7/h12-19,21-25H,8-11,20H2,1-7H3/b34-27-,35-29+.
What are the key properties of N-[4-(4-hexoxyphenyl)iminocyclohexa-2,5-dien-1-ylidene]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
N-[4-(4-hexoxyphenyl)iminocyclohexa-2,5-dien-1-ylidene]-2,4,6-tri(propan-2-yl)benzenesulfonamide has a molecular weight of 548.79 g/mol, XLogP of 9.04, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-hexoxyphenyl)iminocyclohexa-2,5-dien-1-ylidene]-2,4,6-tri(propan-2-yl)benzenesulfonamide is sourced from PubChem (CID 54048564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).