3-amino-N-[[2-(pyrrolidin-1-ylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride

C16H26ClN3O3S — CID 120873546

IUPAC3-amino-N-[[2-(pyrrolidin-1-ylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride
SMILESCC(N)CC(=O)NCc1ccccc1CS(=O)(=O)N1CCCC1.Cl
InChIInChI=1S/C16H25N3O3S.ClH/c1-13(17)10-16(20)18-11-14-6-2-3-7-15(14)12-23(21,22)19-8-4-5-9-19;/h2-3,6-7,13H,4-5,8-12,17H2,1H3,(H,18,20);1H
InChIKeyMEMBRJIXKHIZIO-UHFFFAOYSA-N
MW375.92 g/mol
LogP1.39
Rot. Bonds7

About 3-amino-N-[[2-(pyrrolidin-1-ylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride

3-amino-N-[[2-(pyrrolidin-1-ylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride (PubChem CID 120873546) has the molecular formula C16H26ClN3O3S and a molecular weight of 375.92 g/mol. Its IUPAC name is 3-amino-N-[[2-(pyrrolidin-1-ylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[[2-(pyrrolidin-1-ylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride
PubChem CID120873546
Molecular FormulaC16H26ClN3O3S
Molecular Weight375.92 g/mol
Exact Mass375.14
IUPAC Name3-amino-N-[[2-(pyrrolidin-1-ylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride
SMILESCC(N)CC(=O)NCc1ccccc1CS(=O)(=O)N1CCCC1.Cl
InChIInChI=1S/C16H25N3O3S.ClH/c1-13(17)10-16(20)18-11-14-6-2-3-7-15(14)12-23(21,22)19-8-4-5-9-19;/h2-3,6-7,13H,4-5,8-12,17H2,1H3,(H,18,20);1H
InChIKeyMEMBRJIXKHIZIO-UHFFFAOYSA-N
XLogP1.39
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.92
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[2-(pyrrolidin-1-ylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride?
The IUPAC name of 3-amino-N-[[2-(pyrrolidin-1-ylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride (CID 120873546) is 3-amino-N-[[2-(pyrrolidin-1-ylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[[2-(pyrrolidin-1-ylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[[2-(pyrrolidin-1-ylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride is CC(N)CC(=O)NCc1ccccc1CS(=O)(=O)N1CCCC1.Cl.
What is the InChIKey of 3-amino-N-[[2-(pyrrolidin-1-ylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride?
The InChIKey is MEMBRJIXKHIZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S.ClH/c1-13(17)10-16(20)18-11-14-6-2-3-7-15(14)12-23(21,22)19-8-4-5-9-19;/h2-3,6-7,13H,4-5,8-12,17H2,1H3,(H,18,20);1H.
What are the key properties of 3-amino-N-[[2-(pyrrolidin-1-ylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride?
3-amino-N-[[2-(pyrrolidin-1-ylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride has a molecular weight of 375.92 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[2-(pyrrolidin-1-ylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride is sourced from PubChem (CID 120873546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).