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

C17H34N4O3S — CID 70799829

IUPACN-tert-butyl-N-[1-(3,3-dimethylbutan-2-yloxy)-3-(1-methyltriazol-4-yl)propan-2-yl]methanesulfonamide
SMILESCC(OCC(Cc1cn(C)nn1)N(C(C)(C)C)S(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C17H34N4O3S/c1-13(16(2,3)4)24-12-15(10-14-11-20(8)19-18-14)21(17(5,6)7)25(9,22)23/h11,13,15H,10,12H2,1-9H3
InChIKeyQRZQMANPDHEDNH-UHFFFAOYSA-N
MW374.55 g/mol
LogP2.24
Rot. Bonds7

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

N-tert-butyl-N-[1-(3,3-dimethylbutan-2-yloxy)-3-(1-methyltriazol-4-yl)propan-2-yl]methanesulfonamide (PubChem CID 70799829) has the molecular formula C17H34N4O3S and a molecular weight of 374.55 g/mol. Its IUPAC name is N-tert-butyl-N-[1-(3,3-dimethylbutan-2-yloxy)-3-(1-methyltriazol-4-yl)propan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-N-[1-(3,3-dimethylbutan-2-yloxy)-3-(1-methyltriazol-4-yl)propan-2-yl]methanesulfonamide
PubChem CID70799829
Molecular FormulaC17H34N4O3S
Molecular Weight374.55 g/mol
Exact Mass374.24
IUPAC NameN-tert-butyl-N-[1-(3,3-dimethylbutan-2-yloxy)-3-(1-methyltriazol-4-yl)propan-2-yl]methanesulfonamide
SMILESCC(OCC(Cc1cn(C)nn1)N(C(C)(C)C)S(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C17H34N4O3S/c1-13(16(2,3)4)24-12-15(10-14-11-20(8)19-18-14)21(17(5,6)7)25(9,22)23/h11,13,15H,10,12H2,1-9H3
InChIKeyQRZQMANPDHEDNH-UHFFFAOYSA-N
XLogP2.24
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 52.24
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-(1-methyltriazol-4-yl)propan-2-yl]methanesulfonamide?
The IUPAC name of N-tert-butyl-N-[1-(3,3-dimethylbutan-2-yloxy)-3-(1-methyltriazol-4-yl)propan-2-yl]methanesulfonamide (CID 70799829) is N-tert-butyl-N-[1-(3,3-dimethylbutan-2-yloxy)-3-(1-methyltriazol-4-yl)propan-2-yl]methanesulfonamide.
What is the SMILES notation for N-tert-butyl-N-[1-(3,3-dimethylbutan-2-yloxy)-3-(1-methyltriazol-4-yl)propan-2-yl]methanesulfonamide?
The canonical SMILES for N-tert-butyl-N-[1-(3,3-dimethylbutan-2-yloxy)-3-(1-methyltriazol-4-yl)propan-2-yl]methanesulfonamide is CC(OCC(Cc1cn(C)nn1)N(C(C)(C)C)S(C)(=O)=O)C(C)(C)C.
What is the InChIKey of N-tert-butyl-N-[1-(3,3-dimethylbutan-2-yloxy)-3-(1-methyltriazol-4-yl)propan-2-yl]methanesulfonamide?
The InChIKey is QRZQMANPDHEDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O3S/c1-13(16(2,3)4)24-12-15(10-14-11-20(8)19-18-14)21(17(5,6)7)25(9,22)23/h11,13,15H,10,12H2,1-9H3.
What are the key properties of N-tert-butyl-N-[1-(3,3-dimethylbutan-2-yloxy)-3-(1-methyltriazol-4-yl)propan-2-yl]methanesulfonamide?
N-tert-butyl-N-[1-(3,3-dimethylbutan-2-yloxy)-3-(1-methyltriazol-4-yl)propan-2-yl]methanesulfonamide has a molecular weight of 374.55 g/mol, XLogP of 2.24, 7 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-(1-methyltriazol-4-yl)propan-2-yl]methanesulfonamide is sourced from PubChem (CID 70799829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).