(1-carbamoylcyclohexyl) 4-methylnaphthalene-1-sulfonate

C18H21NO4S — CID 91410258

IUPAC(1-carbamoylcyclohexyl) 4-methylnaphthalene-1-sulfonate
SMILESCc1ccc(S(=O)(=O)OC2(C(N)=O)CCCCC2)c2ccccc12
InChIInChI=1S/C18H21NO4S/c1-13-9-10-16(15-8-4-3-7-14(13)15)24(21,22)23-18(17(19)20)11-5-2-6-12-18/h3-4,7-10H,2,5-6,11-12H2,1H3,(H2,19,20)
InChIKeyYAVZRTZLTDKLEP-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.04
Rot. Bonds4

About (1-carbamoylcyclohexyl) 4-methylnaphthalene-1-sulfonate

(1-carbamoylcyclohexyl) 4-methylnaphthalene-1-sulfonate (PubChem CID 91410258) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is (1-carbamoylcyclohexyl) 4-methylnaphthalene-1-sulfonate.

Molecular Properties

Compound Name(1-carbamoylcyclohexyl) 4-methylnaphthalene-1-sulfonate
PubChem CID91410258
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name(1-carbamoylcyclohexyl) 4-methylnaphthalene-1-sulfonate
SMILESCc1ccc(S(=O)(=O)OC2(C(N)=O)CCCCC2)c2ccccc12
InChIInChI=1S/C18H21NO4S/c1-13-9-10-16(15-8-4-3-7-14(13)15)24(21,22)23-18(17(19)20)11-5-2-6-12-18/h3-4,7-10H,2,5-6,11-12H2,1H3,(H2,19,20)
InChIKeyYAVZRTZLTDKLEP-UHFFFAOYSA-N
XLogP3.04
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-carbamoylcyclohexyl) 4-methylnaphthalene-1-sulfonate?
The IUPAC name of (1-carbamoylcyclohexyl) 4-methylnaphthalene-1-sulfonate (CID 91410258) is (1-carbamoylcyclohexyl) 4-methylnaphthalene-1-sulfonate.
What is the SMILES notation for (1-carbamoylcyclohexyl) 4-methylnaphthalene-1-sulfonate?
The canonical SMILES for (1-carbamoylcyclohexyl) 4-methylnaphthalene-1-sulfonate is Cc1ccc(S(=O)(=O)OC2(C(N)=O)CCCCC2)c2ccccc12.
What is the InChIKey of (1-carbamoylcyclohexyl) 4-methylnaphthalene-1-sulfonate?
The InChIKey is YAVZRTZLTDKLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-13-9-10-16(15-8-4-3-7-14(13)15)24(21,22)23-18(17(19)20)11-5-2-6-12-18/h3-4,7-10H,2,5-6,11-12H2,1H3,(H2,19,20).
What are the key properties of (1-carbamoylcyclohexyl) 4-methylnaphthalene-1-sulfonate?
(1-carbamoylcyclohexyl) 4-methylnaphthalene-1-sulfonate has a molecular weight of 347.44 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoylcyclohexyl) 4-methylnaphthalene-1-sulfonate is sourced from PubChem (CID 91410258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).