3-[[azepane-1-carbonyl-(naphthalen-2-ylsulfonylamino)amino]methyl]-N'-hydroxybenzenecarboximidamide

C25H29N5O4S — CID 90783131

IUPAC3-[[azepane-1-carbonyl-(naphthalen-2-ylsulfonylamino)amino]methyl]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1cccc(CN(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)c1
InChIInChI=1S/C25H29N5O4S/c26-24(27-32)22-11-7-8-19(16-22)18-30(25(31)29-14-5-1-2-6-15-29)28-35(33,34)23-13-12-20-9-3-4-10-21(20)17-23/h3-4,7-13,16-17,28,32H,1-2,5-6,14-15,18H2,(H2,26,27)
InChIKeyGJDCYHGXHQTSHH-UHFFFAOYSA-N
MW495.61 g/mol
LogP3.63
Rot. Bonds6

About 3-[[azepane-1-carbonyl-(naphthalen-2-ylsulfonylamino)amino]methyl]-N'-hydroxybenzenecarboximidamide

3-[[azepane-1-carbonyl-(naphthalen-2-ylsulfonylamino)amino]methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 90783131) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is 3-[[azepane-1-carbonyl-(naphthalen-2-ylsulfonylamino)amino]methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[[azepane-1-carbonyl-(naphthalen-2-ylsulfonylamino)amino]methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID90783131
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Name3-[[azepane-1-carbonyl-(naphthalen-2-ylsulfonylamino)amino]methyl]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1cccc(CN(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)c1
InChIInChI=1S/C25H29N5O4S/c26-24(27-32)22-11-7-8-19(16-22)18-30(25(31)29-14-5-1-2-6-15-29)28-35(33,34)23-13-12-20-9-3-4-10-21(20)17-23/h3-4,7-13,16-17,28,32H,1-2,5-6,14-15,18H2,(H2,26,27)
InChIKeyGJDCYHGXHQTSHH-UHFFFAOYSA-N
XLogP3.63
TPSA128.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 53.63
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-4-[[(naphthalen-2-ylsulfonylamino)-(piperidine-1-carbonyl)amino]methyl]benzenecarboximidamide
CID 10906977
3-[[azepane-1-carbonyl-[(6-methoxynaphthalen-2-yl)sulfonylamino]amino]methyl]benzenecarboximidamide;3-[[azepane-1-carbonyl-[(6-methoxynaphthalen-2-yl)sulfonylamino]amino]methyl]-N'-hydroxybenzenecarboximidamide;hydrochloride
CID 173203176
N'-hydroxy-3-[[[(6-methoxynaphthalen-2-yl)sulfonylamino]-(4-methylpiperidine-1-carbonyl)amino]methyl]benzenecarboximidamide
CID 10208461
N-[(4-cyanophenyl)methyl]-N'-naphthalen-2-ylsulfonylpiperidine-1-carbohydrazide
CID 11037691
3-[[amino(azepane-1-carbonyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 142150262
N-benzyl-4-[3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperazine-1-carboxamide
CID 134304931
1-[[4-(aminomethyl)phenyl]methyl]-3-cycloheptyl-1-(naphthalen-2-ylsulfonylamino)urea;hydrochloride
CID 11318305
N-[[4-(piperidine-1-carbonyl)phenyl]methyl]naphthalene-2-sulfonamide
CID 8573229
ethyl 4-[(3-carbamimidoylphenyl)methyl-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]carbamoyl]piperazine-1-carboxylate
CID 71496422
N-carbamimidoyl-2-(naphthalen-2-ylsulfonylamino)-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]acetamide
CID 18643772
3-[(E)-N'-hydroxycarbamimidoyl]-N-piperidin-1-ylbenzamide
CID 83023360
3-(naphthalen-2-ylsulfonylamino)benzamide
CID 18084662

Frequently Asked Questions

What is the IUPAC name of 3-[[azepane-1-carbonyl-(naphthalen-2-ylsulfonylamino)amino]methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[[azepane-1-carbonyl-(naphthalen-2-ylsulfonylamino)amino]methyl]-N'-hydroxybenzenecarboximidamide (CID 90783131) is 3-[[azepane-1-carbonyl-(naphthalen-2-ylsulfonylamino)amino]methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[[azepane-1-carbonyl-(naphthalen-2-ylsulfonylamino)amino]methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[[azepane-1-carbonyl-(naphthalen-2-ylsulfonylamino)amino]methyl]-N'-hydroxybenzenecarboximidamide is NC(=NO)c1cccc(CN(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-[[azepane-1-carbonyl-(naphthalen-2-ylsulfonylamino)amino]methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is GJDCYHGXHQTSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S/c26-24(27-32)22-11-7-8-19(16-22)18-30(25(31)29-14-5-1-2-6-15-29)28-35(33,34)23-13-12-20-9-3-4-10-21(20)17-23/h3-4,7-13,16-17,28,32H,1-2,5-6,14-15,18H2,(H2,26,27).
What are the key properties of 3-[[azepane-1-carbonyl-(naphthalen-2-ylsulfonylamino)amino]methyl]-N'-hydroxybenzenecarboximidamide?
3-[[azepane-1-carbonyl-(naphthalen-2-ylsulfonylamino)amino]methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 495.61 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[azepane-1-carbonyl-(naphthalen-2-ylsulfonylamino)amino]methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 90783131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).