3-amino-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-5-methylbenzenesulfonamide

C15H18N2O2S2 — CID 61207389

IUPAC3-amino-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-5-methylbenzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)NCc2cc3c(s2)CCC3)c1
InChIInChI=1S/C15H18N2O2S2/c1-10-5-12(16)8-14(6-10)21(18,19)17-9-13-7-11-3-2-4-15(11)20-13/h5-8,17H,2-4,9,16H2,1H3
InChIKeyMCBSNTZAFJTUET-UHFFFAOYSA-N
MW322.46 g/mol
LogP2.61
Rot. Bonds4

About 3-amino-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-5-methylbenzenesulfonamide

3-amino-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-5-methylbenzenesulfonamide (PubChem CID 61207389) has the molecular formula C15H18N2O2S2 and a molecular weight of 322.46 g/mol. Its IUPAC name is 3-amino-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-5-methylbenzenesulfonamide
PubChem CID61207389
Molecular FormulaC15H18N2O2S2
Molecular Weight322.46 g/mol
Exact Mass322.08
IUPAC Name3-amino-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-5-methylbenzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)NCc2cc3c(s2)CCC3)c1
InChIInChI=1S/C15H18N2O2S2/c1-10-5-12(16)8-14(6-10)21(18,19)17-9-13-7-11-3-2-4-15(11)20-13/h5-8,17H,2-4,9,16H2,1H3
InChIKeyMCBSNTZAFJTUET-UHFFFAOYSA-N
XLogP2.61
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-5-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-5-methylbenzenesulfonamide (CID 61207389) is 3-amino-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-5-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-5-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-5-methylbenzenesulfonamide is Cc1cc(N)cc(S(=O)(=O)NCc2cc3c(s2)CCC3)c1.
What is the InChIKey of 3-amino-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-5-methylbenzenesulfonamide?
The InChIKey is MCBSNTZAFJTUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S2/c1-10-5-12(16)8-14(6-10)21(18,19)17-9-13-7-11-3-2-4-15(11)20-13/h5-8,17H,2-4,9,16H2,1H3.
What are the key properties of 3-amino-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-5-methylbenzenesulfonamide?
3-amino-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-5-methylbenzenesulfonamide has a molecular weight of 322.46 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-5-methylbenzenesulfonamide is sourced from PubChem (CID 61207389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).