N-[(2R)-2-methoxy-2-thiophen-3-ylethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

C18H20N2O4S2 — CID 97427134

IUPACN-[(2R)-2-methoxy-2-thiophen-3-ylethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESCO[C@@H](CNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2)c1ccsc1
InChIInChI=1S/C18H20N2O4S2/c1-24-16(14-5-7-25-11-14)10-19-26(22,23)15-8-12-2-3-17(21)20-6-4-13(9-15)18(12)20/h5,7-9,11,16,19H,2-4,6,10H2,1H3/t16-/m0/s1
InChIKeyWSTPIDBBGYSNPK-INIZCTEOSA-N
MW392.50 g/mol
LogP2.25
Rot. Bonds6

About N-[(2R)-2-methoxy-2-thiophen-3-ylethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

N-[(2R)-2-methoxy-2-thiophen-3-ylethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 97427134) has the molecular formula C18H20N2O4S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is N-[(2R)-2-methoxy-2-thiophen-3-ylethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-methoxy-2-thiophen-3-ylethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
PubChem CID97427134
Molecular FormulaC18H20N2O4S2
Molecular Weight392.50 g/mol
Exact Mass392.09
IUPAC NameN-[(2R)-2-methoxy-2-thiophen-3-ylethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESCO[C@@H](CNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2)c1ccsc1
InChIInChI=1S/C18H20N2O4S2/c1-24-16(14-5-7-25-11-14)10-19-26(22,23)15-8-12-2-3-17(21)20-6-4-13(9-15)18(12)20/h5,7-9,11,16,19H,2-4,6,10H2,1H3/t16-/m0/s1
InChIKeyWSTPIDBBGYSNPK-INIZCTEOSA-N
XLogP2.25
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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(3S)-3-methyl-2-oxo-N-(thiophen-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-methoxy-2-thiophen-3-ylethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The IUPAC name of N-[(2R)-2-methoxy-2-thiophen-3-ylethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 97427134) is N-[(2R)-2-methoxy-2-thiophen-3-ylethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.
What is the SMILES notation for N-[(2R)-2-methoxy-2-thiophen-3-ylethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The canonical SMILES for N-[(2R)-2-methoxy-2-thiophen-3-ylethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is CO[C@@H](CNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2)c1ccsc1.
What is the InChIKey of N-[(2R)-2-methoxy-2-thiophen-3-ylethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The InChIKey is WSTPIDBBGYSNPK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N2O4S2/c1-24-16(14-5-7-25-11-14)10-19-26(22,23)15-8-12-2-3-17(21)20-6-4-13(9-15)18(12)20/h5,7-9,11,16,19H,2-4,6,10H2,1H3/t16-/m0/s1.
What are the key properties of N-[(2R)-2-methoxy-2-thiophen-3-ylethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
N-[(2R)-2-methoxy-2-thiophen-3-ylethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide has a molecular weight of 392.50 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-methoxy-2-thiophen-3-ylethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 97427134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).