cycloheptyl 4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate

C16H24N2O4S2 — CID 56799399

IUPACcycloheptyl 4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
SMILESO=C(OC1CCCCCC1)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1
InChIInChI=1S/C16H24N2O4S2/c19-16(22-13-5-3-1-2-4-6-13)15-11-14(12-17-15)24(20,21)18-7-9-23-10-8-18/h11-13,17H,1-10H2
InChIKeyRIAUXKIGRMCOTF-UHFFFAOYSA-N
MW372.51 g/mol
LogP2.63
Rot. Bonds4

About cycloheptyl 4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate

cycloheptyl 4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate (PubChem CID 56799399) has the molecular formula C16H24N2O4S2 and a molecular weight of 372.51 g/mol. Its IUPAC name is cycloheptyl 4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namecycloheptyl 4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
PubChem CID56799399
Molecular FormulaC16H24N2O4S2
Molecular Weight372.51 g/mol
Exact Mass372.12
IUPAC Namecycloheptyl 4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
SMILESO=C(OC1CCCCCC1)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1
InChIInChI=1S/C16H24N2O4S2/c19-16(22-13-5-3-1-2-4-6-13)15-11-14(12-17-15)24(20,21)18-7-9-23-10-8-18/h11-13,17H,1-10H2
InChIKeyRIAUXKIGRMCOTF-UHFFFAOYSA-N
XLogP2.63
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cycloheptyl 4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate?
The IUPAC name of cycloheptyl 4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate (CID 56799399) is cycloheptyl 4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for cycloheptyl 4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for cycloheptyl 4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate is O=C(OC1CCCCCC1)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1.
What is the InChIKey of cycloheptyl 4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate?
The InChIKey is RIAUXKIGRMCOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S2/c19-16(22-13-5-3-1-2-4-6-13)15-11-14(12-17-15)24(20,21)18-7-9-23-10-8-18/h11-13,17H,1-10H2.
What are the key properties of cycloheptyl 4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate?
cycloheptyl 4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate has a molecular weight of 372.51 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl 4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 56799399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).