[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidin-3-yl]methanamine

C16H23N3O2S2 — CID 119972101

IUPAC[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidin-3-yl]methanamine
SMILESCC(C)(C)c1nc2ccc(S(=O)(=O)N3CCC(CN)C3)cc2s1
InChIInChI=1S/C16H23N3O2S2/c1-16(2,3)15-18-13-5-4-12(8-14(13)22-15)23(20,21)19-7-6-11(9-17)10-19/h4-5,8,11H,6-7,9-10,17H2,1-3H3
InChIKeyWHOOZYBJUWNQAJ-UHFFFAOYSA-N
MW353.51 g/mol
LogP2.56
Rot. Bonds3

About [1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidin-3-yl]methanamine

[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidin-3-yl]methanamine (PubChem CID 119972101) has the molecular formula C16H23N3O2S2 and a molecular weight of 353.51 g/mol. Its IUPAC name is [1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidin-3-yl]methanamine
PubChem CID119972101
Molecular FormulaC16H23N3O2S2
Molecular Weight353.51 g/mol
Exact Mass353.12
IUPAC Name[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidin-3-yl]methanamine
SMILESCC(C)(C)c1nc2ccc(S(=O)(=O)N3CCC(CN)C3)cc2s1
InChIInChI=1S/C16H23N3O2S2/c1-16(2,3)15-18-13-5-4-12(8-14(13)22-15)23(20,21)19-7-6-11(9-17)10-19/h4-5,8,11H,6-7,9-10,17H2,1-3H3
InChIKeyWHOOZYBJUWNQAJ-UHFFFAOYSA-N
XLogP2.56
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119978362
1-[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]ethanamine
CID 119974932
[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120777762
(1-naphthalen-2-ylsulfonylpyrrolidin-3-yl)methanamine
CID 62063398
(3S)-1-[(2-amino-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidin-3-ol
CID 146346248
2-tert-butyl-6-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-1,3-benzothiazole;hydrochloride
CID 120719372
[1-(5-tert-butylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine
CID 119972118
[1-(4-ethylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 55030896
[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119971920
[(3S)-1-(3,4-diethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 125118085
[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 103828949
[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 55030275

Frequently Asked Questions

What is the IUPAC name of [1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidin-3-yl]methanamine?
The IUPAC name of [1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidin-3-yl]methanamine (CID 119972101) is [1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidin-3-yl]methanamine is CC(C)(C)c1nc2ccc(S(=O)(=O)N3CCC(CN)C3)cc2s1.
What is the InChIKey of [1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidin-3-yl]methanamine?
The InChIKey is WHOOZYBJUWNQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S2/c1-16(2,3)15-18-13-5-4-12(8-14(13)22-15)23(20,21)19-7-6-11(9-17)10-19/h4-5,8,11H,6-7,9-10,17H2,1-3H3.
What are the key properties of [1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidin-3-yl]methanamine?
[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidin-3-yl]methanamine has a molecular weight of 353.51 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 119972101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).