N-[[1-[(2R)-2-aminopropanoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide

C16H25N3O3S — CID 119314559

IUPACN-[[1-[(2R)-2-aminopropanoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2CCCN(C(=O)[C@@H](C)N)C2)cc1
InChIInChI=1S/C16H25N3O3S/c1-12-5-7-15(8-6-12)23(21,22)18-10-14-4-3-9-19(11-14)16(20)13(2)17/h5-8,13-14,18H,3-4,9-11,17H2,1-2H3/t13-,14?/m1/s1
InChIKeyIYODSTSZTPPKLZ-KWCCSABGSA-N
MW339.46 g/mol
LogP0.86
Rot. Bonds5

About N-[[1-[(2R)-2-aminopropanoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide

N-[[1-[(2R)-2-aminopropanoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide (PubChem CID 119314559) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is N-[[1-[(2R)-2-aminopropanoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-[(2R)-2-aminopropanoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
PubChem CID119314559
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC NameN-[[1-[(2R)-2-aminopropanoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2CCCN(C(=O)[C@@H](C)N)C2)cc1
InChIInChI=1S/C16H25N3O3S/c1-12-5-7-15(8-6-12)23(21,22)18-10-14-4-3-9-19(11-14)16(20)13(2)17/h5-8,13-14,18H,3-4,9-11,17H2,1-2H3/t13-,14?/m1/s1
InChIKeyIYODSTSZTPPKLZ-KWCCSABGSA-N
XLogP0.86
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-aminopropanoyl)-3-[(sulfamoylamino)methyl]piperidine
CID 54873272
N-[[1-(4-aminobutanoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride
CID 119314566
N-[[1-(1-aminocyclohexanecarbonyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride
CID 119314564
N-[[1-(4-amino-3-methoxybutanoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride
CID 120591312
4-methyl-N-[[(3R)-1-(naphthalene-1-carbonyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 52507385
4-methyl-N-[[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]methyl]benzenesulfonamide
CID 60618195
N-[[(3S)-1-(2,3-dichlorobenzoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
CID 52859988
4-methyl-N-[[(3S)-1-(2-naphthalen-2-ylacetyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 52522304
N,N-diethyl-5-[3-[[(4-methylphenyl)sulfonylamino]methyl]piperidin-1-yl]-5-oxopentanamide
CID 56521008
N-[[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
CID 76879503
N-(cycloheptylmethyl)-4-methylbenzenesulfonamide
CID 134942537
N-[[(3R)-1-[(2S)-2-aminopropanoyl]piperidin-3-yl]methyl]acetamide
CID 96554564

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2R)-2-aminopropanoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[1-[(2R)-2-aminopropanoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide (CID 119314559) is N-[[1-[(2R)-2-aminopropanoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[1-[(2R)-2-aminopropanoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[1-[(2R)-2-aminopropanoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC2CCCN(C(=O)[C@@H](C)N)C2)cc1.
What is the InChIKey of N-[[1-[(2R)-2-aminopropanoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is IYODSTSZTPPKLZ-KWCCSABGSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-12-5-7-15(8-6-12)23(21,22)18-10-14-4-3-9-19(11-14)16(20)13(2)17/h5-8,13-14,18H,3-4,9-11,17H2,1-2H3/t13-,14?/m1/s1.
What are the key properties of N-[[1-[(2R)-2-aminopropanoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide?
N-[[1-[(2R)-2-aminopropanoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 339.46 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2R)-2-aminopropanoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 119314559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).