4-[(4-ethyloxan-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide

C27H41N3O4S2 — CID 121429512

IUPAC4-[(4-ethyloxan-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
SMILES[H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1NCC1(CC)CCOCC1
InChIInChI=1S/C27H41N3O4S2/c1-6-22-8-10-23(11-9-22)30(19-21(3)4)36(32,33)24-12-13-25(26(18-24)35(5,28)31)29-20-27(7-2)14-16-34-17-15-27/h8-13,18,21,28-29H,6-7,14-17,19-20H2,1-5H3
InChIKeyJMPUDWITCLKRDS-UHFFFAOYSA-N
MW535.78 g/mol
LogP5.75
Rot. Bonds11

About 4-[(4-ethyloxan-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide

4-[(4-ethyloxan-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide (PubChem CID 121429512) has the molecular formula C27H41N3O4S2 and a molecular weight of 535.78 g/mol. Its IUPAC name is 4-[(4-ethyloxan-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(4-ethyloxan-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
PubChem CID121429512
Molecular FormulaC27H41N3O4S2
Molecular Weight535.78 g/mol
Exact Mass535.25
IUPAC Name4-[(4-ethyloxan-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
SMILES[H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1NCC1(CC)CCOCC1
InChIInChI=1S/C27H41N3O4S2/c1-6-22-8-10-23(11-9-22)30(19-21(3)4)36(32,33)24-12-13-25(26(18-24)35(5,28)31)29-20-27(7-2)14-16-34-17-15-27/h8-13,18,21,28-29H,6-7,14-17,19-20H2,1-5H3
InChIKeyJMPUDWITCLKRDS-UHFFFAOYSA-N
XLogP5.75
TPSA99.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.78
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-[[(1R)-1-(oxan-4-yl)ethyl]amino]benzenesulfonamide
CID 121414176
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(pyrimidin-4-ylmethylamino)benzenesulfonamide
CID 121414152
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-[(2-oxo-1,3-oxazolidin-5-yl)methylamino]benzenesulfonamide
CID 121429471
N-(4-ethylphenyl)-4-[(4-methyloxan-4-yl)methylamino]-N-(2-methylpropyl)-3-nitrobenzenesulfonamide
CID 121414586
4-bromo-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 121414093
4-[(1,1-dioxothian-4-yl)amino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 121429475
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
CID 121429520
4-[(1,1-dihydroxythiolan-3-yl)amino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 134607324
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-[(2-oxopiperidin-4-yl)amino]benzenesulfonamide
CID 121414064
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)benzenesulfonamide
CID 121414086
4-[2-(6-bicyclo[3.1.0]hexanyl)ethyl]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 137445868
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(pyridin-4-ylmethoxy)benzenesulfonamide
CID 121414161

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyloxan-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?
The IUPAC name of 4-[(4-ethyloxan-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide (CID 121429512) is 4-[(4-ethyloxan-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide.
What is the SMILES notation for 4-[(4-ethyloxan-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?
The canonical SMILES for 4-[(4-ethyloxan-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide is [H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1NCC1(CC)CCOCC1.
What is the InChIKey of 4-[(4-ethyloxan-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?
The InChIKey is JMPUDWITCLKRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O4S2/c1-6-22-8-10-23(11-9-22)30(19-21(3)4)36(32,33)24-12-13-25(26(18-24)35(5,28)31)29-20-27(7-2)14-16-34-17-15-27/h8-13,18,21,28-29H,6-7,14-17,19-20H2,1-5H3.
What are the key properties of 4-[(4-ethyloxan-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?
4-[(4-ethyloxan-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide has a molecular weight of 535.78 g/mol, XLogP of 5.75, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyloxan-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide is sourced from PubChem (CID 121429512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).