N-[(4-carbamimidoylphenyl)methyl]-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide

C26H29N5O4S — CID 22985412

IUPACN-[(4-carbamimidoylphenyl)methyl]-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CN2CCCCC(NS(=O)(=O)c3ccc4ccccc4c3)C2=O)cc1
InChIInChI=1S/C26H29N5O4S/c27-25(28)20-10-8-18(9-11-20)16-29-24(32)17-31-14-4-3-7-23(26(31)33)30-36(34,35)22-13-12-19-5-1-2-6-21(19)15-22/h1-2,5-6,8-13,15,23,30H,3-4,7,14,16-17H2,(H3,27,28)(H,29,32)
InChIKeyBMABHCREOJIEFU-UHFFFAOYSA-N
MW507.62 g/mol
LogP2.10
Rot. Bonds8

About N-[(4-carbamimidoylphenyl)methyl]-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide

N-[(4-carbamimidoylphenyl)methyl]-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide (PubChem CID 22985412) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide
PubChem CID22985412
Molecular FormulaC26H29N5O4S
Molecular Weight507.62 g/mol
Exact Mass507.19
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CN2CCCCC(NS(=O)(=O)c3ccc4ccccc4c3)C2=O)cc1
InChIInChI=1S/C26H29N5O4S/c27-25(28)20-10-8-18(9-11-20)16-29-24(32)17-31-14-4-3-7-23(26(31)33)30-36(34,35)22-13-12-19-5-1-2-6-21(19)15-22/h1-2,5-6,8-13,15,23,30H,3-4,7,14,16-17H2,(H3,27,28)(H,29,32)
InChIKeyBMABHCREOJIEFU-UHFFFAOYSA-N
XLogP2.10
TPSA145.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 52.10
H-Bond Donors ≤ 54
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-[(4-carbamimidoylphenyl)methyl]-2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide
CID 10185338
3-(4-carbamimidoylphenyl)-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxopiperidin-1-yl]propanoic acid
CID 18989285
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide
CID 71482840
4-[2-[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide
CID 18989287
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 54006375
3-[[(3R)-3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 10766061
N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-cyclohexyl-2-(naphthalen-2-ylsulfonylamino)acetyl]amino]-2-methylpropanamide
CID 69427659
N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-(naphthalen-2-ylsulfonylamino)acetamide
CID 4406
ethyl 2-[3-(benzo[f][1,3]benzodioxol-6-ylsulfonylamino)-2-oxopiperidin-1-yl]-3-(4-carbamimidoylphenyl)propanoate
CID 18989338
acetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 157336132
2-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetic acid
CID 20580878
2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetic acid
CID 59056535

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide (CID 22985412) is N-[(4-carbamimidoylphenyl)methyl]-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)CN2CCCCC(NS(=O)(=O)c3ccc4ccccc4c3)C2=O)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide?
The InChIKey is BMABHCREOJIEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4S/c27-25(28)20-10-8-18(9-11-20)16-29-24(32)17-31-14-4-3-7-23(26(31)33)30-36(34,35)22-13-12-19-5-1-2-6-21(19)15-22/h1-2,5-6,8-13,15,23,30H,3-4,7,14,16-17H2,(H3,27,28)(H,29,32).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide?
N-[(4-carbamimidoylphenyl)methyl]-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide has a molecular weight of 507.62 g/mol, XLogP of 2.10, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide is sourced from PubChem (CID 22985412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).