tert-butyl-methyl-[(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]azanium

C16H25N2O2S+ — CID 59395268

IUPACtert-butyl-methyl-[(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]azanium
SMILESC/[N+](=C\c1ccc(S(=O)(=O)N2CCCC2)cc1)C(C)(C)C
InChIInChI=1S/C16H25N2O2S/c1-16(2,3)17(4)13-14-7-9-15(10-8-14)21(19,20)18-11-5-6-12-18/h7-10,13H,5-6,11-12H2,1-4H3/q+1/b17-13+
InChIKeyPWQKLTXZZSNWBH-GHRIWEEISA-N
MW309.45 g/mol
LogP2.33
Rot. Bonds3

About tert-butyl-methyl-[(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]azanium

tert-butyl-methyl-[(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]azanium (PubChem CID 59395268) has the molecular formula C16H25N2O2S+ and a molecular weight of 309.45 g/mol. Its IUPAC name is tert-butyl-methyl-[(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]azanium.

Molecular Properties

Compound Nametert-butyl-methyl-[(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]azanium
PubChem CID59395268
Molecular FormulaC16H25N2O2S+
Molecular Weight309.45 g/mol
Exact Mass309.16
IUPAC Nametert-butyl-methyl-[(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]azanium
SMILESC/[N+](=C\c1ccc(S(=O)(=O)N2CCCC2)cc1)C(C)(C)C
InChIInChI=1S/C16H25N2O2S/c1-16(2,3)17(4)13-14-7-9-15(10-8-14)21(19,20)18-11-5-6-12-18/h7-10,13H,5-6,11-12H2,1-4H3/q+1/b17-13+
InChIKeyPWQKLTXZZSNWBH-GHRIWEEISA-N
XLogP2.33
TPSA40.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methanimine oxide
CID 46833600
1-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]sulfonylpyrrolidine
CID 126478456
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
(11E)-1-(4-methylphenyl)sulfonyl-1-azacyclohenicos-11-ene
CID 11396698
(4-piperidin-1-ylsulfonylphenyl)phosphane
CID 142954366
4-(azepan-1-ylsulfonyl)-N-methylaniline
CID 43154646
4-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperazine-1-carbaldehyde
CID 1433317
N,N-dimethyl-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 859979
4-(azocan-1-ylsulfonyl)-N-methylaniline
CID 43332108
1,1,1-trifluoro-2-(4-piperidin-1-ylsulfonylphenyl)propan-2-ol
CID 11681587

Frequently Asked Questions

What is the IUPAC name of tert-butyl-methyl-[(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]azanium?
The IUPAC name of tert-butyl-methyl-[(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]azanium (CID 59395268) is tert-butyl-methyl-[(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]azanium.
What is the SMILES notation for tert-butyl-methyl-[(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]azanium?
The canonical SMILES for tert-butyl-methyl-[(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]azanium is C/[N+](=C\c1ccc(S(=O)(=O)N2CCCC2)cc1)C(C)(C)C.
What is the InChIKey of tert-butyl-methyl-[(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]azanium?
The InChIKey is PWQKLTXZZSNWBH-GHRIWEEISA-N. The full InChI is InChI=1S/C16H25N2O2S/c1-16(2,3)17(4)13-14-7-9-15(10-8-14)21(19,20)18-11-5-6-12-18/h7-10,13H,5-6,11-12H2,1-4H3/q+1/b17-13+.
What are the key properties of tert-butyl-methyl-[(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]azanium?
tert-butyl-methyl-[(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]azanium has a molecular weight of 309.45 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-methyl-[(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]azanium is sourced from PubChem (CID 59395268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).