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

C26H39N3O4S2 — CID 121414062

IUPACN-(4-ethylphenyl)-4-[(4-methyloxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
SMILES[H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1NCC1(C)CCOCC1
InChIInChI=1S/C26H39N3O4S2/c1-6-21-7-9-22(10-8-21)29(18-20(2)3)35(31,32)23-11-12-24(25(17-23)34(5,27)30)28-19-26(4)13-15-33-16-14-26/h7-12,17,20,27-28H,6,13-16,18-19H2,1-5H3
InChIKeyDUGITJSUKYUZNS-UHFFFAOYSA-N
MW521.75 g/mol
LogP5.36
Rot. Bonds10

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

N-(4-ethylphenyl)-4-[(4-methyloxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide (PubChem CID 121414062) has the molecular formula C26H39N3O4S2 and a molecular weight of 521.75 g/mol. Its IUPAC name is N-(4-ethylphenyl)-4-[(4-methyloxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-4-[(4-methyloxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
PubChem CID121414062
Molecular FormulaC26H39N3O4S2
Molecular Weight521.75 g/mol
Exact Mass521.24
IUPAC NameN-(4-ethylphenyl)-4-[(4-methyloxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
SMILES[H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1NCC1(C)CCOCC1
InChIInChI=1S/C26H39N3O4S2/c1-6-21-7-9-22(10-8-21)29(18-20(2)3)35(31,32)23-11-12-24(25(17-23)34(5,27)30)28-19-26(4)13-15-33-16-14-26/h7-12,17,20,27-28H,6,13-16,18-19H2,1-5H3
InChIKeyDUGITJSUKYUZNS-UHFFFAOYSA-N
XLogP5.36
TPSA99.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.75
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-4-[(4-methyloxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?
The IUPAC name of N-(4-ethylphenyl)-4-[(4-methyloxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide (CID 121414062) is N-(4-ethylphenyl)-4-[(4-methyloxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide.
What is the SMILES notation for N-(4-ethylphenyl)-4-[(4-methyloxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?
The canonical SMILES for N-(4-ethylphenyl)-4-[(4-methyloxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide is [H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1NCC1(C)CCOCC1.
What is the InChIKey of N-(4-ethylphenyl)-4-[(4-methyloxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?
The InChIKey is DUGITJSUKYUZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O4S2/c1-6-21-7-9-22(10-8-21)29(18-20(2)3)35(31,32)23-11-12-24(25(17-23)34(5,27)30)28-19-26(4)13-15-33-16-14-26/h7-12,17,20,27-28H,6,13-16,18-19H2,1-5H3.
What are the key properties of N-(4-ethylphenyl)-4-[(4-methyloxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?
N-(4-ethylphenyl)-4-[(4-methyloxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide has a molecular weight of 521.75 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-4-[(4-methyloxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide is sourced from PubChem (CID 121414062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).