N-[2-methyl-4-[3-(3-methylpentan-2-yl)triazol-4-yl]hexan-2-yl]-N-(4-methyloctan-4-yl)methanesulfonamide

C25H50N4O2S — CID 123533664

IUPACN-[2-methyl-4-[3-(3-methylpentan-2-yl)triazol-4-yl]hexan-2-yl]-N-(4-methyloctan-4-yl)methanesulfonamide
SMILESCCCCC(C)(CCC)N(C(C)(C)CC(CC)c1cnnn1C(C)C(C)CC)S(C)(=O)=O
InChIInChI=1S/C25H50N4O2S/c1-11-15-17-25(9,16-12-2)29(32(10,30)31)24(7,8)18-22(14-4)23-19-26-27-28(23)21(6)20(5)13-3/h19-22H,11-18H2,1-10H3
InChIKeyCMZIDACTQBEQAE-UHFFFAOYSA-N
MW470.77 g/mol
LogP6.56
Rot. Bonds15

About N-[2-methyl-4-[3-(3-methylpentan-2-yl)triazol-4-yl]hexan-2-yl]-N-(4-methyloctan-4-yl)methanesulfonamide

N-[2-methyl-4-[3-(3-methylpentan-2-yl)triazol-4-yl]hexan-2-yl]-N-(4-methyloctan-4-yl)methanesulfonamide (PubChem CID 123533664) has the molecular formula C25H50N4O2S and a molecular weight of 470.77 g/mol. Its IUPAC name is N-[2-methyl-4-[3-(3-methylpentan-2-yl)triazol-4-yl]hexan-2-yl]-N-(4-methyloctan-4-yl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-methyl-4-[3-(3-methylpentan-2-yl)triazol-4-yl]hexan-2-yl]-N-(4-methyloctan-4-yl)methanesulfonamide
PubChem CID123533664
Molecular FormulaC25H50N4O2S
Molecular Weight470.77 g/mol
Exact Mass470.37
IUPAC NameN-[2-methyl-4-[3-(3-methylpentan-2-yl)triazol-4-yl]hexan-2-yl]-N-(4-methyloctan-4-yl)methanesulfonamide
SMILESCCCCC(C)(CCC)N(C(C)(C)CC(CC)c1cnnn1C(C)C(C)CC)S(C)(=O)=O
InChIInChI=1S/C25H50N4O2S/c1-11-15-17-25(9,16-12-2)29(32(10,30)31)24(7,8)18-22(14-4)23-19-26-27-28(23)21(6)20(5)13-3/h19-22H,11-18H2,1-10H3
InChIKeyCMZIDACTQBEQAE-UHFFFAOYSA-N
XLogP6.56
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.77
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-[3-(3-methylpentan-2-yl)triazol-4-yl]hexan-2-yl]-N-(4-methyloctan-4-yl)methanesulfonamide?
The IUPAC name of N-[2-methyl-4-[3-(3-methylpentan-2-yl)triazol-4-yl]hexan-2-yl]-N-(4-methyloctan-4-yl)methanesulfonamide (CID 123533664) is N-[2-methyl-4-[3-(3-methylpentan-2-yl)triazol-4-yl]hexan-2-yl]-N-(4-methyloctan-4-yl)methanesulfonamide.
What is the SMILES notation for N-[2-methyl-4-[3-(3-methylpentan-2-yl)triazol-4-yl]hexan-2-yl]-N-(4-methyloctan-4-yl)methanesulfonamide?
The canonical SMILES for N-[2-methyl-4-[3-(3-methylpentan-2-yl)triazol-4-yl]hexan-2-yl]-N-(4-methyloctan-4-yl)methanesulfonamide is CCCCC(C)(CCC)N(C(C)(C)CC(CC)c1cnnn1C(C)C(C)CC)S(C)(=O)=O.
What is the InChIKey of N-[2-methyl-4-[3-(3-methylpentan-2-yl)triazol-4-yl]hexan-2-yl]-N-(4-methyloctan-4-yl)methanesulfonamide?
The InChIKey is CMZIDACTQBEQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50N4O2S/c1-11-15-17-25(9,16-12-2)29(32(10,30)31)24(7,8)18-22(14-4)23-19-26-27-28(23)21(6)20(5)13-3/h19-22H,11-18H2,1-10H3.
What are the key properties of N-[2-methyl-4-[3-(3-methylpentan-2-yl)triazol-4-yl]hexan-2-yl]-N-(4-methyloctan-4-yl)methanesulfonamide?
N-[2-methyl-4-[3-(3-methylpentan-2-yl)triazol-4-yl]hexan-2-yl]-N-(4-methyloctan-4-yl)methanesulfonamide has a molecular weight of 470.77 g/mol, XLogP of 6.56, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-[3-(3-methylpentan-2-yl)triazol-4-yl]hexan-2-yl]-N-(4-methyloctan-4-yl)methanesulfonamide is sourced from PubChem (CID 123533664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).