N-[[7-[N'-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]carbamimidoyl]naphthalen-2-yl]methyl]-2-[methyl(sulfamoyl)amino]acetamide

C28H35N7O4S — CID 67598309

IUPACN-[[7-[N'-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]carbamimidoyl]naphthalen-2-yl]methyl]-2-[methyl(sulfamoyl)amino]acetamide
SMILES[H]/N=C(\C)N1CCC(Oc2ccc(/N=C(\N)c3ccc4ccc(CNC(=O)CN(C)S(N)(=O)=O)cc4c3)cc2)CC1
InChIInChI=1S/C28H35N7O4S/c1-19(29)35-13-11-26(12-14-35)39-25-9-7-24(8-10-25)33-28(30)22-6-5-21-4-3-20(15-23(21)16-22)17-32-27(36)18-34(2)40(31,37)38/h3-10,15-16,26,29H,11-14,17-18H2,1-2H3,(H2,30,33)(H,32,36)(H2,31,37,38)/b29-19+
InChIKeyYTFHQBKRTKRSEJ-VUTHCHCSSA-N
MW565.70 g/mol
LogP2.47
Rot. Bonds9

About N-[[7-[N'-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]carbamimidoyl]naphthalen-2-yl]methyl]-2-[methyl(sulfamoyl)amino]acetamide

N-[[7-[N'-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]carbamimidoyl]naphthalen-2-yl]methyl]-2-[methyl(sulfamoyl)amino]acetamide (PubChem CID 67598309) has the molecular formula C28H35N7O4S and a molecular weight of 565.70 g/mol. Its IUPAC name is N-[[7-[N'-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]carbamimidoyl]naphthalen-2-yl]methyl]-2-[methyl(sulfamoyl)amino]acetamide.

Molecular Properties

Compound NameN-[[7-[N'-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]carbamimidoyl]naphthalen-2-yl]methyl]-2-[methyl(sulfamoyl)amino]acetamide
PubChem CID67598309
Molecular FormulaC28H35N7O4S
Molecular Weight565.70 g/mol
Exact Mass565.25
IUPAC NameN-[[7-[N'-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]carbamimidoyl]naphthalen-2-yl]methyl]-2-[methyl(sulfamoyl)amino]acetamide
SMILES[H]/N=C(\C)N1CCC(Oc2ccc(/N=C(\N)c3ccc4ccc(CNC(=O)CN(C)S(N)(=O)=O)cc4c3)cc2)CC1
InChIInChI=1S/C28H35N7O4S/c1-19(29)35-13-11-26(12-14-35)39-25-9-7-24(8-10-25)33-28(30)22-6-5-21-4-3-20(15-23(21)16-22)17-32-27(36)18-34(2)40(31,37)38/h3-10,15-16,26,29H,11-14,17-18H2,1-2H3,(H2,30,33)(H,32,36)(H2,31,37,38)/b29-19+
InChIKeyYTFHQBKRTKRSEJ-VUTHCHCSSA-N
XLogP2.47
TPSA167.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.70
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

2-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]acetic acid
CID 139881441
7-[[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl-methylsulfonylamino]methyl]naphthalene-2-carboximidamide
CID 67597865
7-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-N-ethylsulfonylanilino]methyl]naphthalene-2-carboximidamide
CID 15392280
3-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]propanoic acid;dihydrochloride
CID 139881447
2-[(7-carbamimidoylnaphthalene-2-carbonyl)-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
CID 67597449
7-[[N-butylsulfonyl-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]methyl]naphthalene-2-carboximidamide
CID 15392310
N-[(7-carbamimidoylnaphthalen-2-yl)methyl]-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]-3-methoxybenzamide
CID 15392272
1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-1-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]-3-ethylurea
CID 15392363
1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxy-2-propan-2-ylindole-4-carboxylic acid
CID 66575067
[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl] 3-(7-carbamimidoylnaphthalen-2-yl)propanoate
CID 67593451
ethyl 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoate
CID 85082286
(2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoic acid;pentahydrate;hydrochloride
CID 162304582

Frequently Asked Questions

What is the IUPAC name of N-[[7-[N'-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]carbamimidoyl]naphthalen-2-yl]methyl]-2-[methyl(sulfamoyl)amino]acetamide?
The IUPAC name of N-[[7-[N'-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]carbamimidoyl]naphthalen-2-yl]methyl]-2-[methyl(sulfamoyl)amino]acetamide (CID 67598309) is N-[[7-[N'-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]carbamimidoyl]naphthalen-2-yl]methyl]-2-[methyl(sulfamoyl)amino]acetamide.
What is the SMILES notation for N-[[7-[N'-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]carbamimidoyl]naphthalen-2-yl]methyl]-2-[methyl(sulfamoyl)amino]acetamide?
The canonical SMILES for N-[[7-[N'-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]carbamimidoyl]naphthalen-2-yl]methyl]-2-[methyl(sulfamoyl)amino]acetamide is [H]/N=C(\C)N1CCC(Oc2ccc(/N=C(\N)c3ccc4ccc(CNC(=O)CN(C)S(N)(=O)=O)cc4c3)cc2)CC1.
What is the InChIKey of N-[[7-[N'-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]carbamimidoyl]naphthalen-2-yl]methyl]-2-[methyl(sulfamoyl)amino]acetamide?
The InChIKey is YTFHQBKRTKRSEJ-VUTHCHCSSA-N. The full InChI is InChI=1S/C28H35N7O4S/c1-19(29)35-13-11-26(12-14-35)39-25-9-7-24(8-10-25)33-28(30)22-6-5-21-4-3-20(15-23(21)16-22)17-32-27(36)18-34(2)40(31,37)38/h3-10,15-16,26,29H,11-14,17-18H2,1-2H3,(H2,30,33)(H,32,36)(H2,31,37,38)/b29-19+.
What are the key properties of N-[[7-[N'-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]carbamimidoyl]naphthalen-2-yl]methyl]-2-[methyl(sulfamoyl)amino]acetamide?
N-[[7-[N'-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]carbamimidoyl]naphthalen-2-yl]methyl]-2-[methyl(sulfamoyl)amino]acetamide has a molecular weight of 565.70 g/mol, XLogP of 2.47, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[N'-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]carbamimidoyl]naphthalen-2-yl]methyl]-2-[methyl(sulfamoyl)amino]acetamide is sourced from PubChem (CID 67598309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).