N-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-2-[methylsulfonyl(pyrrolidin-3-yl)methyl]sulfonylpropanamide

C17H29N3O6S2 — CID 87267505

IUPACN-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-2-[methylsulfonyl(pyrrolidin-3-yl)methyl]sulfonylpropanamide
SMILESCC(C)(C)c1cc(NC(=O)C(C)(C)S(=O)(=O)C(C2CCNC2)S(C)(=O)=O)no1
InChIInChI=1S/C17H29N3O6S2/c1-16(2,3)12-9-13(20-26-12)19-15(21)17(4,5)28(24,25)14(27(6,22)23)11-7-8-18-10-11/h9,11,14,18H,7-8,10H2,1-6H3,(H,19,20,21)
InChIKeyVNUKNIGKRNVBCB-UHFFFAOYSA-N
MW435.57 g/mol
LogP1.08
Rot. Bonds6

About N-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-2-[methylsulfonyl(pyrrolidin-3-yl)methyl]sulfonylpropanamide

N-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-2-[methylsulfonyl(pyrrolidin-3-yl)methyl]sulfonylpropanamide (PubChem CID 87267505) has the molecular formula C17H29N3O6S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-2-[methylsulfonyl(pyrrolidin-3-yl)methyl]sulfonylpropanamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-2-[methylsulfonyl(pyrrolidin-3-yl)methyl]sulfonylpropanamide
PubChem CID87267505
Molecular FormulaC17H29N3O6S2
Molecular Weight435.57 g/mol
Exact Mass435.15
IUPAC NameN-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-2-[methylsulfonyl(pyrrolidin-3-yl)methyl]sulfonylpropanamide
SMILESCC(C)(C)c1cc(NC(=O)C(C)(C)S(=O)(=O)C(C2CCNC2)S(C)(=O)=O)no1
InChIInChI=1S/C17H29N3O6S2/c1-16(2,3)12-9-13(20-26-12)19-15(21)17(4,5)28(24,25)14(27(6,22)23)11-7-8-18-10-11/h9,11,14,18H,7-8,10H2,1-6H3,(H,19,20,21)
InChIKeyVNUKNIGKRNVBCB-UHFFFAOYSA-N
XLogP1.08
TPSA135.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-2-[methylsulfonyl(pyrrolidin-3-yl)methyl]sulfonylpropanamide?
The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-2-[methylsulfonyl(pyrrolidin-3-yl)methyl]sulfonylpropanamide (CID 87267505) is N-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-2-[methylsulfonyl(pyrrolidin-3-yl)methyl]sulfonylpropanamide.
What is the SMILES notation for N-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-2-[methylsulfonyl(pyrrolidin-3-yl)methyl]sulfonylpropanamide?
The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-2-[methylsulfonyl(pyrrolidin-3-yl)methyl]sulfonylpropanamide is CC(C)(C)c1cc(NC(=O)C(C)(C)S(=O)(=O)C(C2CCNC2)S(C)(=O)=O)no1.
What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-2-[methylsulfonyl(pyrrolidin-3-yl)methyl]sulfonylpropanamide?
The InChIKey is VNUKNIGKRNVBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O6S2/c1-16(2,3)12-9-13(20-26-12)19-15(21)17(4,5)28(24,25)14(27(6,22)23)11-7-8-18-10-11/h9,11,14,18H,7-8,10H2,1-6H3,(H,19,20,21).
What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-2-[methylsulfonyl(pyrrolidin-3-yl)methyl]sulfonylpropanamide?
N-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-2-[methylsulfonyl(pyrrolidin-3-yl)methyl]sulfonylpropanamide has a molecular weight of 435.57 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-2-[methylsulfonyl(pyrrolidin-3-yl)methyl]sulfonylpropanamide is sourced from PubChem (CID 87267505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).