N-(4-ethylphenyl)-4-[methyl(oxan-4-ylmethyl)amino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide

C26H39N3O4S2 — CID 121414150

IUPACN-(4-ethylphenyl)-4-[methyl(oxan-4-ylmethyl)amino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
SMILES[H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1N(C)CC1CCOCC1
InChIInChI=1S/C26H39N3O4S2/c1-6-21-7-9-23(10-8-21)29(18-20(2)3)35(31,32)24-11-12-25(26(17-24)34(5,27)30)28(4)19-22-13-15-33-16-14-22/h7-12,17,20,22,27H,6,13-16,18-19H2,1-5H3
InChIKeyVVPMPNSAQCKPKG-UHFFFAOYSA-N
MW521.75 g/mol
LogP5.00
Rot. Bonds10

About N-(4-ethylphenyl)-4-[methyl(oxan-4-ylmethyl)amino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide

N-(4-ethylphenyl)-4-[methyl(oxan-4-ylmethyl)amino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide (PubChem CID 121414150) has the molecular formula C26H39N3O4S2 and a molecular weight of 521.75 g/mol. Its IUPAC name is N-(4-ethylphenyl)-4-[methyl(oxan-4-ylmethyl)amino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-4-[methyl(oxan-4-ylmethyl)amino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
PubChem CID121414150
Molecular FormulaC26H39N3O4S2
Molecular Weight521.75 g/mol
Exact Mass521.24
IUPAC NameN-(4-ethylphenyl)-4-[methyl(oxan-4-ylmethyl)amino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
SMILES[H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1N(C)CC1CCOCC1
InChIInChI=1S/C26H39N3O4S2/c1-6-21-7-9-23(10-8-21)29(18-20(2)3)35(31,32)24-11-12-25(26(17-24)34(5,27)30)28(4)19-22-13-15-33-16-14-22/h7-12,17,20,22,27H,6,13-16,18-19H2,1-5H3
InChIKeyVVPMPNSAQCKPKG-UHFFFAOYSA-N
XLogP5.00
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.75
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-4-[methyl(oxan-4-ylmethyl)amino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?
The IUPAC name of N-(4-ethylphenyl)-4-[methyl(oxan-4-ylmethyl)amino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide (CID 121414150) is N-(4-ethylphenyl)-4-[methyl(oxan-4-ylmethyl)amino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide.
What is the SMILES notation for N-(4-ethylphenyl)-4-[methyl(oxan-4-ylmethyl)amino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?
The canonical SMILES for N-(4-ethylphenyl)-4-[methyl(oxan-4-ylmethyl)amino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide is [H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1N(C)CC1CCOCC1.
What is the InChIKey of N-(4-ethylphenyl)-4-[methyl(oxan-4-ylmethyl)amino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?
The InChIKey is VVPMPNSAQCKPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O4S2/c1-6-21-7-9-23(10-8-21)29(18-20(2)3)35(31,32)24-11-12-25(26(17-24)34(5,27)30)28(4)19-22-13-15-33-16-14-22/h7-12,17,20,22,27H,6,13-16,18-19H2,1-5H3.
What are the key properties of N-(4-ethylphenyl)-4-[methyl(oxan-4-ylmethyl)amino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?
N-(4-ethylphenyl)-4-[methyl(oxan-4-ylmethyl)amino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide has a molecular weight of 521.75 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-4-[methyl(oxan-4-ylmethyl)amino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide is sourced from PubChem (CID 121414150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).