N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(piperidin-4-ylmethoxy)benzenesulfonamide

C50H74N6O8S4 — CID 134607306

IUPACN-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(piperidin-4-ylmethoxy)benzenesulfonamide
SMILES[H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1OCC1CCNCC1.[H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1OCC1CCNCC1
InChIInChI=1S/2C25H37N3O4S2/c2*1-5-20-6-8-22(9-7-20)28(17-19(2)3)34(30,31)23-10-11-24(25(16-23)33(4,26)29)32-18-21-12-14-27-15-13-21/h2*6-11,16,19,21,26-27H,5,12-15,17-18H2,1-4H3
InChIKeyYQWQIRMXWKTTBD-UHFFFAOYSA-N
MW1015.44 g/mol
LogP9.03
Rot. Bonds20

About N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(piperidin-4-ylmethoxy)benzenesulfonamide

N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(piperidin-4-ylmethoxy)benzenesulfonamide (PubChem CID 134607306) has the molecular formula C50H74N6O8S4 and a molecular weight of 1015.44 g/mol. Its IUPAC name is N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(piperidin-4-ylmethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(piperidin-4-ylmethoxy)benzenesulfonamide
PubChem CID134607306
Molecular FormulaC50H74N6O8S4
Molecular Weight1015.44 g/mol
Exact Mass1014.45
IUPAC NameN-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(piperidin-4-ylmethoxy)benzenesulfonamide
SMILES[H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1OCC1CCNCC1.[H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1OCC1CCNCC1
InChIInChI=1S/2C25H37N3O4S2/c2*1-5-20-6-8-22(9-7-20)28(17-19(2)3)34(30,31)23-10-11-24(25(16-23)33(4,26)29)32-18-21-12-14-27-15-13-21/h2*6-11,16,19,21,26-27H,5,12-15,17-18H2,1-4H3
InChIKeyYQWQIRMXWKTTBD-UHFFFAOYSA-N
XLogP9.03
TPSA199.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.44
LogP ≤ 59.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(piperidin-4-ylmethoxy)benzenesulfonamide?
The IUPAC name of N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(piperidin-4-ylmethoxy)benzenesulfonamide (CID 134607306) is N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(piperidin-4-ylmethoxy)benzenesulfonamide.
What is the SMILES notation for N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(piperidin-4-ylmethoxy)benzenesulfonamide?
The canonical SMILES for N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(piperidin-4-ylmethoxy)benzenesulfonamide is [H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1OCC1CCNCC1.[H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1OCC1CCNCC1.
What is the InChIKey of N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(piperidin-4-ylmethoxy)benzenesulfonamide?
The InChIKey is YQWQIRMXWKTTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H37N3O4S2/c2*1-5-20-6-8-22(9-7-20)28(17-19(2)3)34(30,31)23-10-11-24(25(16-23)33(4,26)29)32-18-21-12-14-27-15-13-21/h2*6-11,16,19,21,26-27H,5,12-15,17-18H2,1-4H3.
What are the key properties of N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(piperidin-4-ylmethoxy)benzenesulfonamide?
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(piperidin-4-ylmethoxy)benzenesulfonamide has a molecular weight of 1015.44 g/mol, XLogP of 9.03, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(piperidin-4-ylmethoxy)benzenesulfonamide is sourced from PubChem (CID 134607306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).