methyl-(3-methylbutyl)-[1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]azanium

C18H28N3O4S+ — CID 3701220

IUPACmethyl-(3-methylbutyl)-[1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]azanium
SMILESCC(C)CC[NH+](C)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)CC1
InChIInChI=1S/C18H27N3O4S/c1-13(2)6-9-20(3)14-7-10-21(11-8-14)26(23,24)15-4-5-16-17(12-15)25-18(22)19-16/h4-5,12-14H,6-11H2,1-3H3,(H,19,22)/p+1
InChIKeyQNRFPHCMTYKHNH-UHFFFAOYSA-O
MW382.51 g/mol
LogP0.83
Rot. Bonds6

About methyl-(3-methylbutyl)-[1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]azanium

methyl-(3-methylbutyl)-[1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]azanium (PubChem CID 3701220) has the molecular formula C18H28N3O4S+ and a molecular weight of 382.51 g/mol. Its IUPAC name is methyl-(3-methylbutyl)-[1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]azanium.

Molecular Properties

Compound Namemethyl-(3-methylbutyl)-[1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]azanium
PubChem CID3701220
Molecular FormulaC18H28N3O4S+
Molecular Weight382.51 g/mol
Exact Mass382.18
IUPAC Namemethyl-(3-methylbutyl)-[1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]azanium
SMILESCC(C)CC[NH+](C)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)CC1
InChIInChI=1S/C18H27N3O4S/c1-13(2)6-9-20(3)14-7-10-21(11-8-14)26(23,24)15-4-5-16-17(12-15)25-18(22)19-16/h4-5,12-14H,6-11H2,1-3H3,(H,19,22)/p+1
InChIKeyQNRFPHCMTYKHNH-UHFFFAOYSA-O
XLogP0.83
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl-(3-methylbutyl)-[1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]azanium with MolForge

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Related Compounds

6-(3-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one
CID 20866159
6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 110398823
N-[(3S,4R)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide
CID 70715900
6-(4-butanoylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one
CID 110817332
6-(1-oxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3H-1,3-benzoxazol-2-one
CID 56900612
5-pyrrolidin-1-ylsulfonyl-3H-1,3-benzoxazol-2-one
CID 110760633
6-[(2-methyl-1,3-oxazinan-3-yl)sulfonyl]-3H-1,3-benzoxazol-2-one
CID 110739902
1-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]piperidine-4-carboxylic acid
CID 146024901
6-[4-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 110658870
(3S)-N-(4-acetamidophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
CID 92708460
6-(2,5,5-trimethylmorpholin-4-yl)sulfonyl-3H-1,3-benzoxazol-2-one
CID 110284519
6-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 46971295

Frequently Asked Questions

What is the IUPAC name of methyl-(3-methylbutyl)-[1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]azanium?
The IUPAC name of methyl-(3-methylbutyl)-[1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]azanium (CID 3701220) is methyl-(3-methylbutyl)-[1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]azanium.
What is the SMILES notation for methyl-(3-methylbutyl)-[1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]azanium?
The canonical SMILES for methyl-(3-methylbutyl)-[1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]azanium is CC(C)CC[NH+](C)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)CC1.
What is the InChIKey of methyl-(3-methylbutyl)-[1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]azanium?
The InChIKey is QNRFPHCMTYKHNH-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H27N3O4S/c1-13(2)6-9-20(3)14-7-10-21(11-8-14)26(23,24)15-4-5-16-17(12-15)25-18(22)19-16/h4-5,12-14H,6-11H2,1-3H3,(H,19,22)/p+1.
What are the key properties of methyl-(3-methylbutyl)-[1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]azanium?
methyl-(3-methylbutyl)-[1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]azanium has a molecular weight of 382.51 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(3-methylbutyl)-[1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]azanium is sourced from PubChem (CID 3701220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).