5-(dimethylamino)-N-(2-oxothiolan-3-yl)naphthalene-1-sulfonamide

C16H18N2O3S2 — CID 10970168

IUPAC5-(dimethylamino)-N-(2-oxothiolan-3-yl)naphthalene-1-sulfonamide
SMILESCN(C)c1cccc2c(S(=O)(=O)NC3CCSC3=O)cccc12
InChIInChI=1S/C16H18N2O3S2/c1-18(2)14-7-3-6-12-11(14)5-4-8-15(12)23(20,21)17-13-9-10-22-16(13)19/h3-8,13,17H,9-10H2,1-2H3
InChIKeyMBCXXRNPNSEGCA-UHFFFAOYSA-N
MW350.47 g/mol
LogP2.22
Rot. Bonds4

About 5-(dimethylamino)-N-(2-oxothiolan-3-yl)naphthalene-1-sulfonamide

5-(dimethylamino)-N-(2-oxothiolan-3-yl)naphthalene-1-sulfonamide (PubChem CID 10970168) has the molecular formula C16H18N2O3S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 5-(dimethylamino)-N-(2-oxothiolan-3-yl)naphthalene-1-sulfonamide.

Molecular Properties

Compound Name5-(dimethylamino)-N-(2-oxothiolan-3-yl)naphthalene-1-sulfonamide
PubChem CID10970168
Molecular FormulaC16H18N2O3S2
Molecular Weight350.47 g/mol
Exact Mass350.08
IUPAC Name5-(dimethylamino)-N-(2-oxothiolan-3-yl)naphthalene-1-sulfonamide
SMILESCN(C)c1cccc2c(S(=O)(=O)NC3CCSC3=O)cccc12
InChIInChI=1S/C16H18N2O3S2/c1-18(2)14-7-3-6-12-11(14)5-4-8-15(12)23(20,21)17-13-9-10-22-16(13)19/h3-8,13,17H,9-10H2,1-2H3
InChIKeyMBCXXRNPNSEGCA-UHFFFAOYSA-N
XLogP2.22
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-N-(2-oxothiolan-3-yl)naphthalene-1-sulfonamide?
The IUPAC name of 5-(dimethylamino)-N-(2-oxothiolan-3-yl)naphthalene-1-sulfonamide (CID 10970168) is 5-(dimethylamino)-N-(2-oxothiolan-3-yl)naphthalene-1-sulfonamide.
What is the SMILES notation for 5-(dimethylamino)-N-(2-oxothiolan-3-yl)naphthalene-1-sulfonamide?
The canonical SMILES for 5-(dimethylamino)-N-(2-oxothiolan-3-yl)naphthalene-1-sulfonamide is CN(C)c1cccc2c(S(=O)(=O)NC3CCSC3=O)cccc12.
What is the InChIKey of 5-(dimethylamino)-N-(2-oxothiolan-3-yl)naphthalene-1-sulfonamide?
The InChIKey is MBCXXRNPNSEGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S2/c1-18(2)14-7-3-6-12-11(14)5-4-8-15(12)23(20,21)17-13-9-10-22-16(13)19/h3-8,13,17H,9-10H2,1-2H3.
What are the key properties of 5-(dimethylamino)-N-(2-oxothiolan-3-yl)naphthalene-1-sulfonamide?
5-(dimethylamino)-N-(2-oxothiolan-3-yl)naphthalene-1-sulfonamide has a molecular weight of 350.47 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-N-(2-oxothiolan-3-yl)naphthalene-1-sulfonamide is sourced from PubChem (CID 10970168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).