(2S)-N-(1-ethylpiperidin-4-yl)-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide

C22H31N3O3S — CID 36815103

IUPAC(2S)-N-(1-ethylpiperidin-4-yl)-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide
SMILESCCN1CCC(NC(=O)[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(C)C)CC1
InChIInChI=1S/C22H31N3O3S/c1-4-25-13-11-19(12-14-25)23-22(26)21(16(2)3)24-29(27,28)20-10-9-17-7-5-6-8-18(17)15-20/h5-10,15-16,19,21,24H,4,11-14H2,1-3H3,(H,23,26)/t21-/m0/s1
InChIKeyVJNVZKCZOODMFE-NRFANRHFSA-N
MW417.58 g/mol
LogP2.74
Rot. Bonds7

About (2S)-N-(1-ethylpiperidin-4-yl)-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide

(2S)-N-(1-ethylpiperidin-4-yl)-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide (PubChem CID 36815103) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is (2S)-N-(1-ethylpiperidin-4-yl)-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-(1-ethylpiperidin-4-yl)-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide
PubChem CID36815103
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name(2S)-N-(1-ethylpiperidin-4-yl)-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide
SMILESCCN1CCC(NC(=O)[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(C)C)CC1
InChIInChI=1S/C22H31N3O3S/c1-4-25-13-11-19(12-14-25)23-22(26)21(16(2)3)24-29(27,28)20-10-9-17-7-5-6-8-18(17)15-20/h5-10,15-16,19,21,24H,4,11-14H2,1-3H3,(H,23,26)/t21-/m0/s1
InChIKeyVJNVZKCZOODMFE-NRFANRHFSA-N
XLogP2.74
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-ethylpiperidin-4-yl)-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide
CID 42945663
(2R)-3-methyl-2-(naphthalen-2-ylsulfonylamino)-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide
CID 25468929
3-methyl-2-(naphthalen-2-ylsulfonylamino)-N-propylbutanamide
CID 18160933
(2R)-N-ethoxy-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide
CID 30690800
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]butanamide
CID 32524131
(2S)-3-methyl-2-(naphthalen-2-ylsulfonylamino)-N-phenylbutanamide
CID 51618284
3-methyl-2-(naphthalen-2-ylsulfonylamino)-N-phenylbutanamide
CID 24639028
N-(1-benzylpiperidin-4-yl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
CID 20868809
3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide
CID 25040862
N-[2-(diethylamino)ethyl]-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide
CID 43020352
(2S)-N-[2-(diethylamino)ethyl]-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide
CID 29369119
3-methyl-2-(naphthalen-2-ylsulfonylamino)-N-[2-oxo-2-(propylamino)ethyl]butanamide
CID 24642191

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-ethylpiperidin-4-yl)-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide?
The IUPAC name of (2S)-N-(1-ethylpiperidin-4-yl)-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide (CID 36815103) is (2S)-N-(1-ethylpiperidin-4-yl)-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide.
What is the SMILES notation for (2S)-N-(1-ethylpiperidin-4-yl)-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide?
The canonical SMILES for (2S)-N-(1-ethylpiperidin-4-yl)-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide is CCN1CCC(NC(=O)[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(C)C)CC1.
What is the InChIKey of (2S)-N-(1-ethylpiperidin-4-yl)-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide?
The InChIKey is VJNVZKCZOODMFE-NRFANRHFSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-4-25-13-11-19(12-14-25)23-22(26)21(16(2)3)24-29(27,28)20-10-9-17-7-5-6-8-18(17)15-20/h5-10,15-16,19,21,24H,4,11-14H2,1-3H3,(H,23,26)/t21-/m0/s1.
What are the key properties of (2S)-N-(1-ethylpiperidin-4-yl)-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide?
(2S)-N-(1-ethylpiperidin-4-yl)-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide has a molecular weight of 417.58 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-ethylpiperidin-4-yl)-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide is sourced from PubChem (CID 36815103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).