N-carbamimidoyl-2-(naphthalen-2-ylsulfonylamino)-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]acetamide

C27H31N5O4S — CID 18643772

IUPACN-carbamimidoyl-2-(naphthalen-2-ylsulfonylamino)-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]acetamide
SMILES[H]/N=C(\N)N(C(=O)CNS(=O)(=O)c1ccc2ccccc2c1)[C@@H](Cc1ccccc1)C(=O)N1CCCCC1
InChIInChI=1S/C27H31N5O4S/c28-27(29)32(24(17-20-9-3-1-4-10-20)26(34)31-15-7-2-8-16-31)25(33)19-30-37(35,36)23-14-13-21-11-5-6-12-22(21)18-23/h1,3-6,9-14,18,24,30H,2,7-8,15-17,19H2,(H3,28,29)/t24-/m0/s1
InChIKeyVCQGGKZCOLIESB-DEOSSOPVSA-N
MW521.64 g/mol
LogP2.46
Rot. Bonds8

About N-carbamimidoyl-2-(naphthalen-2-ylsulfonylamino)-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]acetamide

N-carbamimidoyl-2-(naphthalen-2-ylsulfonylamino)-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]acetamide (PubChem CID 18643772) has the molecular formula C27H31N5O4S and a molecular weight of 521.64 g/mol. Its IUPAC name is N-carbamimidoyl-2-(naphthalen-2-ylsulfonylamino)-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]acetamide.

Molecular Properties

Compound NameN-carbamimidoyl-2-(naphthalen-2-ylsulfonylamino)-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]acetamide
PubChem CID18643772
Molecular FormulaC27H31N5O4S
Molecular Weight521.64 g/mol
Exact Mass521.21
IUPAC NameN-carbamimidoyl-2-(naphthalen-2-ylsulfonylamino)-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]acetamide
SMILES[H]/N=C(\N)N(C(=O)CNS(=O)(=O)c1ccc2ccccc2c1)[C@@H](Cc1ccccc1)C(=O)N1CCCCC1
InChIInChI=1S/C27H31N5O4S/c28-27(29)32(24(17-20-9-3-1-4-10-20)26(34)31-15-7-2-8-16-31)25(33)19-30-37(35,36)23-14-13-21-11-5-6-12-22(21)18-23/h1,3-6,9-14,18,24,30H,2,7-8,15-17,19H2,(H3,28,29)/t24-/m0/s1
InChIKeyVCQGGKZCOLIESB-DEOSSOPVSA-N
XLogP2.46
TPSA136.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-(naphthalen-2-ylsulfonylamino)acetamide
CID 4406
N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[2-(naphthalen-2-ylsulfonylamino)ethylamino]acetamide
CID 102304009
(2R)-3-[[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid
CID 10257341
(3S)-3-(naphthalen-2-ylsulfonylamino)-4-oxo-4-piperidin-1-ylbutanoic acid
CID 54460606
N-[[4-(piperidine-1-carbonyl)phenyl]methyl]naphthalene-2-sulfonamide
CID 8573229
3-[(2S)-3-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
CID 10005347
3-[(2R)-3-(4-formylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
CID 10624997
propan-2-yl 3-(3-carbamimidoylphenyl)-2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]propanoate
CID 10255279
N'-hydroxy-4-[[(naphthalen-2-ylsulfonylamino)-(piperidine-1-carbonyl)amino]methyl]benzenecarboximidamide
CID 10906977
(2R)-N-[(2R)-3-[4-[N'-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]carbamimidoyl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide
CID 5312150
N-[3-[4-[N'-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]carbamimidoyl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide
CID 20725594
(2R)-1-(azepan-1-yl)-2-naphthalen-2-ylsulfonylpropan-1-one
CID 94149675

Frequently Asked Questions

What is the IUPAC name of N-carbamimidoyl-2-(naphthalen-2-ylsulfonylamino)-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]acetamide?
The IUPAC name of N-carbamimidoyl-2-(naphthalen-2-ylsulfonylamino)-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]acetamide (CID 18643772) is N-carbamimidoyl-2-(naphthalen-2-ylsulfonylamino)-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]acetamide.
What is the SMILES notation for N-carbamimidoyl-2-(naphthalen-2-ylsulfonylamino)-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]acetamide?
The canonical SMILES for N-carbamimidoyl-2-(naphthalen-2-ylsulfonylamino)-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]acetamide is [H]/N=C(\N)N(C(=O)CNS(=O)(=O)c1ccc2ccccc2c1)[C@@H](Cc1ccccc1)C(=O)N1CCCCC1.
What is the InChIKey of N-carbamimidoyl-2-(naphthalen-2-ylsulfonylamino)-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]acetamide?
The InChIKey is VCQGGKZCOLIESB-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H31N5O4S/c28-27(29)32(24(17-20-9-3-1-4-10-20)26(34)31-15-7-2-8-16-31)25(33)19-30-37(35,36)23-14-13-21-11-5-6-12-22(21)18-23/h1,3-6,9-14,18,24,30H,2,7-8,15-17,19H2,(H3,28,29)/t24-/m0/s1.
What are the key properties of N-carbamimidoyl-2-(naphthalen-2-ylsulfonylamino)-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]acetamide?
N-carbamimidoyl-2-(naphthalen-2-ylsulfonylamino)-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]acetamide has a molecular weight of 521.64 g/mol, XLogP of 2.46, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamimidoyl-2-(naphthalen-2-ylsulfonylamino)-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]acetamide is sourced from PubChem (CID 18643772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).