N-(4-ethylphenyl)-4-hydrazinyl-N-(2-methylpropyl)-3-[1-(oxan-4-ylmethoxy)propyl]benzenesulfonamide

C27H41N3O4S — CID 138741421

IUPACN-(4-ethylphenyl)-4-hydrazinyl-N-(2-methylpropyl)-3-[1-(oxan-4-ylmethoxy)propyl]benzenesulfonamide
SMILESCCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(NN)c(C(CC)OCC3CCOCC3)c2)cc1
InChIInChI=1S/C27H41N3O4S/c1-5-21-7-9-23(10-8-21)30(18-20(3)4)35(31,32)24-11-12-26(29-28)25(17-24)27(6-2)34-19-22-13-15-33-16-14-22/h7-12,17,20,22,27,29H,5-6,13-16,18-19,28H2,1-4H3
InChIKeyLNDUHXIIQWBBOX-UHFFFAOYSA-N
MW503.71 g/mol
LogP5.28
Rot. Bonds12

About N-(4-ethylphenyl)-4-hydrazinyl-N-(2-methylpropyl)-3-[1-(oxan-4-ylmethoxy)propyl]benzenesulfonamide

N-(4-ethylphenyl)-4-hydrazinyl-N-(2-methylpropyl)-3-[1-(oxan-4-ylmethoxy)propyl]benzenesulfonamide (PubChem CID 138741421) has the molecular formula C27H41N3O4S and a molecular weight of 503.71 g/mol. Its IUPAC name is N-(4-ethylphenyl)-4-hydrazinyl-N-(2-methylpropyl)-3-[1-(oxan-4-ylmethoxy)propyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-4-hydrazinyl-N-(2-methylpropyl)-3-[1-(oxan-4-ylmethoxy)propyl]benzenesulfonamide
PubChem CID138741421
Molecular FormulaC27H41N3O4S
Molecular Weight503.71 g/mol
Exact Mass503.28
IUPAC NameN-(4-ethylphenyl)-4-hydrazinyl-N-(2-methylpropyl)-3-[1-(oxan-4-ylmethoxy)propyl]benzenesulfonamide
SMILESCCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(NN)c(C(CC)OCC3CCOCC3)c2)cc1
InChIInChI=1S/C27H41N3O4S/c1-5-21-7-9-23(10-8-21)30(18-20(3)4)35(31,32)24-11-12-26(29-28)25(17-24)27(6-2)34-19-22-13-15-33-16-14-22/h7-12,17,20,22,27,29H,5-6,13-16,18-19,28H2,1-4H3
InChIKeyLNDUHXIIQWBBOX-UHFFFAOYSA-N
XLogP5.28
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.71
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
CID 121429520
3-(N,S-dimethylsulfinimidoyl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
CID 137445853
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-[[(1R)-1-(oxan-4-yl)ethyl]amino]benzenesulfonamide
CID 121414176
N-(4-ethylphenyl)-2,2-dimethyl-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-1-oxo-1,3-benzothiazole-6-sulfonamide
CID 121429420
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 135134029
(2R)-N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
CID 166628145
4-[[(Z)-ethylideneamino]-(oxolan-3-ylmethyl)amino]-N-(4-ethylphenyl)-N-(2-methylpropyl)benzenesulfonamide
CID 137446211
N-(4-ethylphenyl)-4-[(4-methyloxan-4-yl)methylamino]-N-(2-methylpropyl)-3-nitrobenzenesulfonamide
CID 121414586
N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide
CID 142380248
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(piperidin-4-ylmethoxy)benzenesulfonamide
CID 134607306
4-[(4-ethyloxan-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 121429512
N-(4-ethylphenyl)-5-hydroxy-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)-5,6,7,8-tetrahydronaphthalene-1-sulfonamide
CID 171358730

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-4-hydrazinyl-N-(2-methylpropyl)-3-[1-(oxan-4-ylmethoxy)propyl]benzenesulfonamide?
The IUPAC name of N-(4-ethylphenyl)-4-hydrazinyl-N-(2-methylpropyl)-3-[1-(oxan-4-ylmethoxy)propyl]benzenesulfonamide (CID 138741421) is N-(4-ethylphenyl)-4-hydrazinyl-N-(2-methylpropyl)-3-[1-(oxan-4-ylmethoxy)propyl]benzenesulfonamide.
What is the SMILES notation for N-(4-ethylphenyl)-4-hydrazinyl-N-(2-methylpropyl)-3-[1-(oxan-4-ylmethoxy)propyl]benzenesulfonamide?
The canonical SMILES for N-(4-ethylphenyl)-4-hydrazinyl-N-(2-methylpropyl)-3-[1-(oxan-4-ylmethoxy)propyl]benzenesulfonamide is CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(NN)c(C(CC)OCC3CCOCC3)c2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-4-hydrazinyl-N-(2-methylpropyl)-3-[1-(oxan-4-ylmethoxy)propyl]benzenesulfonamide?
The InChIKey is LNDUHXIIQWBBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O4S/c1-5-21-7-9-23(10-8-21)30(18-20(3)4)35(31,32)24-11-12-26(29-28)25(17-24)27(6-2)34-19-22-13-15-33-16-14-22/h7-12,17,20,22,27,29H,5-6,13-16,18-19,28H2,1-4H3.
What are the key properties of N-(4-ethylphenyl)-4-hydrazinyl-N-(2-methylpropyl)-3-[1-(oxan-4-ylmethoxy)propyl]benzenesulfonamide?
N-(4-ethylphenyl)-4-hydrazinyl-N-(2-methylpropyl)-3-[1-(oxan-4-ylmethoxy)propyl]benzenesulfonamide has a molecular weight of 503.71 g/mol, XLogP of 5.28, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-4-hydrazinyl-N-(2-methylpropyl)-3-[1-(oxan-4-ylmethoxy)propyl]benzenesulfonamide is sourced from PubChem (CID 138741421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).