6-[[(3S)-1-benzylpyrrolidin-3-yl]-methylamino]-5-methyl-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide

C21H25N5O2S2 — CID 146421699

IUPAC6-[[(3S)-1-benzylpyrrolidin-3-yl]-methylamino]-5-methyl-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide
SMILESCc1cc(S(=O)(=O)Nc2cscn2)cnc1N(C)[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C21H25N5O2S2/c1-16-10-19(30(27,28)24-20-14-29-15-23-20)11-22-21(16)25(2)18-8-9-26(13-18)12-17-6-4-3-5-7-17/h3-7,10-11,14-15,18,24H,8-9,12-13H2,1-2H3/t18-/m0/s1
InChIKeyQZPVDJPZSSRUKC-SFHVURJKSA-N
MW443.60 g/mol
LogP3.36
Rot. Bonds7

About 6-[[(3S)-1-benzylpyrrolidin-3-yl]-methylamino]-5-methyl-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide

6-[[(3S)-1-benzylpyrrolidin-3-yl]-methylamino]-5-methyl-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide (PubChem CID 146421699) has the molecular formula C21H25N5O2S2 and a molecular weight of 443.60 g/mol. Its IUPAC name is 6-[[(3S)-1-benzylpyrrolidin-3-yl]-methylamino]-5-methyl-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[[(3S)-1-benzylpyrrolidin-3-yl]-methylamino]-5-methyl-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide
PubChem CID146421699
Molecular FormulaC21H25N5O2S2
Molecular Weight443.60 g/mol
Exact Mass443.14
IUPAC Name6-[[(3S)-1-benzylpyrrolidin-3-yl]-methylamino]-5-methyl-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide
SMILESCc1cc(S(=O)(=O)Nc2cscn2)cnc1N(C)[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C21H25N5O2S2/c1-16-10-19(30(27,28)24-20-14-29-15-23-20)11-22-21(16)25(2)18-8-9-26(13-18)12-17-6-4-3-5-7-17/h3-7,10-11,14-15,18,24H,8-9,12-13H2,1-2H3/t18-/m0/s1
InChIKeyQZPVDJPZSSRUKC-SFHVURJKSA-N
XLogP3.36
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3S)-1-benzylpyrrolidin-3-yl]-methylamino]-5-methyl-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide?
The IUPAC name of 6-[[(3S)-1-benzylpyrrolidin-3-yl]-methylamino]-5-methyl-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide (CID 146421699) is 6-[[(3S)-1-benzylpyrrolidin-3-yl]-methylamino]-5-methyl-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide.
What is the SMILES notation for 6-[[(3S)-1-benzylpyrrolidin-3-yl]-methylamino]-5-methyl-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide?
The canonical SMILES for 6-[[(3S)-1-benzylpyrrolidin-3-yl]-methylamino]-5-methyl-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide is Cc1cc(S(=O)(=O)Nc2cscn2)cnc1N(C)[C@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of 6-[[(3S)-1-benzylpyrrolidin-3-yl]-methylamino]-5-methyl-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide?
The InChIKey is QZPVDJPZSSRUKC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25N5O2S2/c1-16-10-19(30(27,28)24-20-14-29-15-23-20)11-22-21(16)25(2)18-8-9-26(13-18)12-17-6-4-3-5-7-17/h3-7,10-11,14-15,18,24H,8-9,12-13H2,1-2H3/t18-/m0/s1.
What are the key properties of 6-[[(3S)-1-benzylpyrrolidin-3-yl]-methylamino]-5-methyl-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide?
6-[[(3S)-1-benzylpyrrolidin-3-yl]-methylamino]-5-methyl-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide has a molecular weight of 443.60 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S)-1-benzylpyrrolidin-3-yl]-methylamino]-5-methyl-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 146421699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).