(6-carbamimidoylnaphthalen-2-yl)methylsulfonyl butanoate

C16H18N2O4S — CID 57163246

IUPAC(6-carbamimidoylnaphthalen-2-yl)methylsulfonyl butanoate
SMILES[H]/N=C(\N)c1ccc2cc(CS(=O)(=O)OC(=O)CCC)ccc2c1
InChIInChI=1S/C16H18N2O4S/c1-2-3-15(19)22-23(20,21)10-11-4-5-13-9-14(16(17)18)7-6-12(13)8-11/h4-9H,2-3,10H2,1H3,(H3,17,18)
InChIKeyACEGDPKFVLUARA-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.30
Rot. Bonds6

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

(6-carbamimidoylnaphthalen-2-yl)methylsulfonyl butanoate (PubChem CID 57163246) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is (6-carbamimidoylnaphthalen-2-yl)methylsulfonyl butanoate.

Molecular Properties

Compound Name(6-carbamimidoylnaphthalen-2-yl)methylsulfonyl butanoate
PubChem CID57163246
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name(6-carbamimidoylnaphthalen-2-yl)methylsulfonyl butanoate
SMILES[H]/N=C(\N)c1ccc2cc(CS(=O)(=O)OC(=O)CCC)ccc2c1
InChIInChI=1S/C16H18N2O4S/c1-2-3-15(19)22-23(20,21)10-11-4-5-13-9-14(16(17)18)7-6-12(13)8-11/h4-9H,2-3,10H2,1H3,(H3,17,18)
InChIKeyACEGDPKFVLUARA-UHFFFAOYSA-N
XLogP2.30
TPSA110.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.30
H-Bond Donors ≤ 52
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(6-carbamimidoylnaphthalen-2-yl)methylsulfonyl octadecanoate
CID 57160258
(6-carbamimidoylnaphthalen-2-yl)methylsulfonyl decanoate
CID 88694163
(6-carbamimidoylnaphthalen-2-yl) octadecanoate
CID 13146240
(6-carbamimidoylnaphthalen-2-yl) methanesulfonate
CID 13050560
methyl 2-(6-carbamimidoylnaphthalen-2-yl)oxyacetate
CID 10904773
tert-butyl 2-[4-[2-(6-carbamimidoylnaphthalen-2-yl)ethyl]phenoxy]acetate
CID 10644932
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
ethyl 3-[(7-carbamimidoylnaphthalen-2-yl)methyl-(4-piperidin-4-yloxyphenyl)sulfamoyl]propanoate
CID 15392324
ethyl 2-[(7-carbamimidoylnaphthalen-2-yl)methyl-(4-piperidin-4-yloxyphenyl)sulfamoyl]butanoate
CID 15392347
6-methoxynaphthalene-2-carboximidamide
CID 3274917
6-[(4-methylphenyl)methoxy]naphthalene-2-carboximidamide
CID 131981178
7-[(2-hydroxyethylsulfonylamino)methyl]naphthalene-2-carboximidamide
CID 140980494

Frequently Asked Questions

What is the IUPAC name of (6-carbamimidoylnaphthalen-2-yl)methylsulfonyl butanoate?
The IUPAC name of (6-carbamimidoylnaphthalen-2-yl)methylsulfonyl butanoate (CID 57163246) is (6-carbamimidoylnaphthalen-2-yl)methylsulfonyl butanoate.
What is the SMILES notation for (6-carbamimidoylnaphthalen-2-yl)methylsulfonyl butanoate?
The canonical SMILES for (6-carbamimidoylnaphthalen-2-yl)methylsulfonyl butanoate is [H]/N=C(\N)c1ccc2cc(CS(=O)(=O)OC(=O)CCC)ccc2c1.
What is the InChIKey of (6-carbamimidoylnaphthalen-2-yl)methylsulfonyl butanoate?
The InChIKey is ACEGDPKFVLUARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-2-3-15(19)22-23(20,21)10-11-4-5-13-9-14(16(17)18)7-6-12(13)8-11/h4-9H,2-3,10H2,1H3,(H3,17,18).
What are the key properties of (6-carbamimidoylnaphthalen-2-yl)methylsulfonyl butanoate?
(6-carbamimidoylnaphthalen-2-yl)methylsulfonyl butanoate has a molecular weight of 334.40 g/mol, XLogP of 2.30, 6 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 butanoate is sourced from PubChem (CID 57163246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).