(6-carbamimidoylnaphthalen-2-yl)methylsulfonyl decanoate

C22H30N2O4S — CID 88694163

IUPAC(6-carbamimidoylnaphthalen-2-yl)methylsulfonyl decanoate
SMILES[H]/N=C(\N)c1ccc2cc(CS(=O)(=O)OC(=O)CCCCCCCCC)ccc2c1
InChIInChI=1S/C22H30N2O4S/c1-2-3-4-5-6-7-8-9-21(25)28-29(26,27)16-17-10-11-19-15-20(22(23)24)13-12-18(19)14-17/h10-15H,2-9,16H2,1H3,(H3,23,24)
InChIKeyBLEMHKHVEIRKEQ-UHFFFAOYSA-N
MW418.56 g/mol
LogP4.64
Rot. Bonds12

About (6-carbamimidoylnaphthalen-2-yl)methylsulfonyl decanoate

(6-carbamimidoylnaphthalen-2-yl)methylsulfonyl decanoate (PubChem CID 88694163) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is (6-carbamimidoylnaphthalen-2-yl)methylsulfonyl decanoate.

Molecular Properties

Compound Name(6-carbamimidoylnaphthalen-2-yl)methylsulfonyl decanoate
PubChem CID88694163
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name(6-carbamimidoylnaphthalen-2-yl)methylsulfonyl decanoate
SMILES[H]/N=C(\N)c1ccc2cc(CS(=O)(=O)OC(=O)CCCCCCCCC)ccc2c1
InChIInChI=1S/C22H30N2O4S/c1-2-3-4-5-6-7-8-9-21(25)28-29(26,27)16-17-10-11-19-15-20(22(23)24)13-12-18(19)14-17/h10-15H,2-9,16H2,1H3,(H3,23,24)
InChIKeyBLEMHKHVEIRKEQ-UHFFFAOYSA-N
XLogP4.64
TPSA110.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (6-carbamimidoylnaphthalen-2-yl)methylsulfonyl decanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-carbamimidoylnaphthalen-2-yl)methylsulfonyl octadecanoate
CID 57160258
(6-carbamimidoylnaphthalen-2-yl)methylsulfonyl butanoate
CID 57163246
(6-carbamimidoylnaphthalen-2-yl) octadecanoate
CID 13146240
4-hexanoylbenzenecarboximidamide
CID 57228852
4-decylbenzenecarboximidamide;hydrochloride
CID 18941670
2-(6-carbamimidoylnaphthalen-2-yl)hexanoic acid
CID 172759822
(6-carbamimidoylnaphthalen-2-yl) methanesulfonate
CID 13050560
4-octoxybenzenecarboximidamide
CID 3302492
ethyl 3-[(7-carbamimidoylnaphthalen-2-yl)methyl-(4-piperidin-4-yloxyphenyl)sulfamoyl]propanoate
CID 15392324
7-[[N-butylsulfonyl-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]methyl]naphthalene-2-carboximidamide
CID 15392310
ethyl 2-[(7-carbamimidoylnaphthalen-2-yl)methyl-(4-piperidin-4-yloxyphenyl)sulfamoyl]butanoate
CID 15392347
4-(hexoxymethyl)benzenecarboximidamide
CID 29003065

Frequently Asked Questions

What is the IUPAC name of (6-carbamimidoylnaphthalen-2-yl)methylsulfonyl decanoate?
The IUPAC name of (6-carbamimidoylnaphthalen-2-yl)methylsulfonyl decanoate (CID 88694163) is (6-carbamimidoylnaphthalen-2-yl)methylsulfonyl decanoate.
What is the SMILES notation for (6-carbamimidoylnaphthalen-2-yl)methylsulfonyl decanoate?
The canonical SMILES for (6-carbamimidoylnaphthalen-2-yl)methylsulfonyl decanoate is [H]/N=C(\N)c1ccc2cc(CS(=O)(=O)OC(=O)CCCCCCCCC)ccc2c1.
What is the InChIKey of (6-carbamimidoylnaphthalen-2-yl)methylsulfonyl decanoate?
The InChIKey is BLEMHKHVEIRKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-2-3-4-5-6-7-8-9-21(25)28-29(26,27)16-17-10-11-19-15-20(22(23)24)13-12-18(19)14-17/h10-15H,2-9,16H2,1H3,(H3,23,24).
What are the key properties of (6-carbamimidoylnaphthalen-2-yl)methylsulfonyl decanoate?
(6-carbamimidoylnaphthalen-2-yl)methylsulfonyl decanoate has a molecular weight of 418.56 g/mol, XLogP of 4.64, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-carbamimidoylnaphthalen-2-yl)methylsulfonyl decanoate is sourced from PubChem (CID 88694163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).