N-tert-butyl-N-[1-(3,3-dimethylbutan-2-yloxy)-3,3,5-trimethyl-5-(4-methyltriazol-1-yl)hexan-2-yl]methanesulfonamide

C23H46N4O3S — CID 163424064

IUPACN-tert-butyl-N-[1-(3,3-dimethylbutan-2-yloxy)-3,3,5-trimethyl-5-(4-methyltriazol-1-yl)hexan-2-yl]methanesulfonamide
SMILESCc1cn(C(C)(C)CC(C)(C)C(COC(C)C(C)(C)C)N(C(C)(C)C)S(C)(=O)=O)nn1
InChIInChI=1S/C23H46N4O3S/c1-17-14-26(25-24-17)23(11,12)16-22(9,10)19(15-30-18(2)20(3,4)5)27(21(6,7)8)31(13,28)29/h14,18-19H,15-16H2,1-13H3
InChIKeyAKYPAVZNSRUZOO-UHFFFAOYSA-N
MW458.71 g/mol
LogP4.62
Rot. Bonds9

About N-tert-butyl-N-[1-(3,3-dimethylbutan-2-yloxy)-3,3,5-trimethyl-5-(4-methyltriazol-1-yl)hexan-2-yl]methanesulfonamide

N-tert-butyl-N-[1-(3,3-dimethylbutan-2-yloxy)-3,3,5-trimethyl-5-(4-methyltriazol-1-yl)hexan-2-yl]methanesulfonamide (PubChem CID 163424064) has the molecular formula C23H46N4O3S and a molecular weight of 458.71 g/mol. Its IUPAC name is N-tert-butyl-N-[1-(3,3-dimethylbutan-2-yloxy)-3,3,5-trimethyl-5-(4-methyltriazol-1-yl)hexan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-N-[1-(3,3-dimethylbutan-2-yloxy)-3,3,5-trimethyl-5-(4-methyltriazol-1-yl)hexan-2-yl]methanesulfonamide
PubChem CID163424064
Molecular FormulaC23H46N4O3S
Molecular Weight458.71 g/mol
Exact Mass458.33
IUPAC NameN-tert-butyl-N-[1-(3,3-dimethylbutan-2-yloxy)-3,3,5-trimethyl-5-(4-methyltriazol-1-yl)hexan-2-yl]methanesulfonamide
SMILESCc1cn(C(C)(C)CC(C)(C)C(COC(C)C(C)(C)C)N(C(C)(C)C)S(C)(=O)=O)nn1
InChIInChI=1S/C23H46N4O3S/c1-17-14-26(25-24-17)23(11,12)16-22(9,10)19(15-30-18(2)20(3,4)5)27(21(6,7)8)31(13,28)29/h14,18-19H,15-16H2,1-13H3
InChIKeyAKYPAVZNSRUZOO-UHFFFAOYSA-N
XLogP4.62
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.71
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[1-(3,3-dimethylbutan-2-yloxy)-3,3,5-trimethyl-5-(4-methyltriazol-1-yl)hexan-2-yl]methanesulfonamide?
The IUPAC name of N-tert-butyl-N-[1-(3,3-dimethylbutan-2-yloxy)-3,3,5-trimethyl-5-(4-methyltriazol-1-yl)hexan-2-yl]methanesulfonamide (CID 163424064) is N-tert-butyl-N-[1-(3,3-dimethylbutan-2-yloxy)-3,3,5-trimethyl-5-(4-methyltriazol-1-yl)hexan-2-yl]methanesulfonamide.
What is the SMILES notation for N-tert-butyl-N-[1-(3,3-dimethylbutan-2-yloxy)-3,3,5-trimethyl-5-(4-methyltriazol-1-yl)hexan-2-yl]methanesulfonamide?
The canonical SMILES for N-tert-butyl-N-[1-(3,3-dimethylbutan-2-yloxy)-3,3,5-trimethyl-5-(4-methyltriazol-1-yl)hexan-2-yl]methanesulfonamide is Cc1cn(C(C)(C)CC(C)(C)C(COC(C)C(C)(C)C)N(C(C)(C)C)S(C)(=O)=O)nn1.
What is the InChIKey of N-tert-butyl-N-[1-(3,3-dimethylbutan-2-yloxy)-3,3,5-trimethyl-5-(4-methyltriazol-1-yl)hexan-2-yl]methanesulfonamide?
The InChIKey is AKYPAVZNSRUZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N4O3S/c1-17-14-26(25-24-17)23(11,12)16-22(9,10)19(15-30-18(2)20(3,4)5)27(21(6,7)8)31(13,28)29/h14,18-19H,15-16H2,1-13H3.
What are the key properties of N-tert-butyl-N-[1-(3,3-dimethylbutan-2-yloxy)-3,3,5-trimethyl-5-(4-methyltriazol-1-yl)hexan-2-yl]methanesulfonamide?
N-tert-butyl-N-[1-(3,3-dimethylbutan-2-yloxy)-3,3,5-trimethyl-5-(4-methyltriazol-1-yl)hexan-2-yl]methanesulfonamide has a molecular weight of 458.71 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[1-(3,3-dimethylbutan-2-yloxy)-3,3,5-trimethyl-5-(4-methyltriazol-1-yl)hexan-2-yl]methanesulfonamide is sourced from PubChem (CID 163424064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).