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

C17H25N3O2S2 — CID 120777762

IUPAC[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]-3-methylpyrrolidin-3-yl]methanamine
SMILESCC1(CN)CCN(S(=O)(=O)c2ccc3nc(C(C)(C)C)sc3c2)C1
InChIInChI=1S/C17H25N3O2S2/c1-16(2,3)15-19-13-6-5-12(9-14(13)23-15)24(21,22)20-8-7-17(4,10-18)11-20/h5-6,9H,7-8,10-11,18H2,1-4H3
InChIKeyJJJOPLSBGOYZDI-UHFFFAOYSA-N
MW367.54 g/mol
LogP2.95
Rot. Bonds3

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

[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]-3-methylpyrrolidin-3-yl]methanamine (PubChem CID 120777762) has the molecular formula C17H25N3O2S2 and a molecular weight of 367.54 g/mol. Its IUPAC name is [1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]-3-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]-3-methylpyrrolidin-3-yl]methanamine
PubChem CID120777762
Molecular FormulaC17H25N3O2S2
Molecular Weight367.54 g/mol
Exact Mass367.14
IUPAC Name[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]-3-methylpyrrolidin-3-yl]methanamine
SMILESCC1(CN)CCN(S(=O)(=O)c2ccc3nc(C(C)(C)C)sc3c2)C1
InChIInChI=1S/C17H25N3O2S2/c1-16(2,3)15-19-13-6-5-12(9-14(13)23-15)24(21,22)20-8-7-17(4,10-18)11-20/h5-6,9H,7-8,10-11,18H2,1-4H3
InChIKeyJJJOPLSBGOYZDI-UHFFFAOYSA-N
XLogP2.95
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-Benzothiazol-2-yl)thiophene-2-sulfonamide
CID 11687981
2-Methylsulfanyl-6-(piperidine-1-sulfonyl)-benzothiazole
CID 558856
N-(Propan-2-yl)-1,3-benzothiazole-2-sulfonamide
CID 45060
2-Methylsulfanyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazole
CID 713114
N,4-Dimethyl-N-(2-methylbenzo[d]thiazol-5-yl)benzenesulfonamide
CID 768655
N-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]glycine
CID 3239623
2-{[(4-Fluorophenyl)sulfonyl]amino}-6-(pyrrolidinylsulfonyl)benzothiazole
CID 2138957
6-(Piperidine-1-sulfonyl)-benzothiazol-2-ylamine
CID 4386676
N-(2-(3-(4-(aminomethyl)phenyl)propylamino)ethyl)-2-methylbenzo[d]thiazole-6-sulfonamide
CID 44411807
2-Methyl-6-(1-piperidinylsulfonyl)-1,3-benzothiazole
CID 1075675
1,3-Benzothiazole-6-sulfonamide
CID 45076991
6-(Pyrrolidine-1-sulfonyl)-1,3-benzothiazol-2-amine
CID 4736789

Frequently Asked Questions

What is the IUPAC name of [1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]-3-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]-3-methylpyrrolidin-3-yl]methanamine (CID 120777762) is [1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]-3-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]-3-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]-3-methylpyrrolidin-3-yl]methanamine is CC1(CN)CCN(S(=O)(=O)c2ccc3nc(C(C)(C)C)sc3c2)C1.
What is the InChIKey of [1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]-3-methylpyrrolidin-3-yl]methanamine?
The InChIKey is JJJOPLSBGOYZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S2/c1-16(2,3)15-19-13-6-5-12(9-14(13)23-15)24(21,22)20-8-7-17(4,10-18)11-20/h5-6,9H,7-8,10-11,18H2,1-4H3.
What are the key properties of [1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]-3-methylpyrrolidin-3-yl]methanamine?
[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]-3-methylpyrrolidin-3-yl]methanamine has a molecular weight of 367.54 g/mol, XLogP of 2.95, 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]-3-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120777762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).