3-[[(1R,3S)-3-(2-chlorophenyl)sulfonylcyclopentyl]methoxy]-1H-pyridazin-6-one;cyanomethylcarbamic acid

C19H21ClN4O6S — CID 90105465

IUPAC3-[[(1R,3S)-3-(2-chlorophenyl)sulfonylcyclopentyl]methoxy]-1H-pyridazin-6-one;cyanomethylcarbamic acid
SMILESN#CCNC(=O)O.O=c1ccc(OC[C@@H]2CC[C@H](S(=O)(=O)c3ccccc3Cl)C2)n[nH]1
InChIInChI=1S/C16H17ClN2O4S.C3H4N2O2/c17-13-3-1-2-4-14(13)24(21,22)12-6-5-11(9-12)10-23-16-8-7-15(20)18-19-16;4-1-2-5-3(6)7/h1-4,7-8,11-12H,5-6,9-10H2,(H,18,20);5H,2H2,(H,6,7)/t11-,12+;/m1./s1
InChIKeyKAXCNKHBWREUNG-LYCTWNKOSA-N
MW468.92 g/mol
LogP2.22
Rot. Bonds6

About 3-[[(1R,3S)-3-(2-chlorophenyl)sulfonylcyclopentyl]methoxy]-1H-pyridazin-6-one;cyanomethylcarbamic acid

3-[[(1R,3S)-3-(2-chlorophenyl)sulfonylcyclopentyl]methoxy]-1H-pyridazin-6-one;cyanomethylcarbamic acid (PubChem CID 90105465) has the molecular formula C19H21ClN4O6S and a molecular weight of 468.92 g/mol. Its IUPAC name is 3-[[(1R,3S)-3-(2-chlorophenyl)sulfonylcyclopentyl]methoxy]-1H-pyridazin-6-one;cyanomethylcarbamic acid.

Molecular Properties

Compound Name3-[[(1R,3S)-3-(2-chlorophenyl)sulfonylcyclopentyl]methoxy]-1H-pyridazin-6-one;cyanomethylcarbamic acid
PubChem CID90105465
Molecular FormulaC19H21ClN4O6S
Molecular Weight468.92 g/mol
Exact Mass468.09
IUPAC Name3-[[(1R,3S)-3-(2-chlorophenyl)sulfonylcyclopentyl]methoxy]-1H-pyridazin-6-one;cyanomethylcarbamic acid
SMILESN#CCNC(=O)O.O=c1ccc(OC[C@@H]2CC[C@H](S(=O)(=O)c3ccccc3Cl)C2)n[nH]1
InChIInChI=1S/C16H17ClN2O4S.C3H4N2O2/c17-13-3-1-2-4-14(13)24(21,22)12-6-5-11(9-12)10-23-16-8-7-15(20)18-19-16;4-1-2-5-3(6)7/h1-4,7-8,11-12H,5-6,9-10H2,(H,18,20);5H,2H2,(H,6,7)/t11-,12+;/m1./s1
InChIKeyKAXCNKHBWREUNG-LYCTWNKOSA-N
XLogP2.22
TPSA162.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,3S)-3-(2-chlorophenyl)sulfonylcyclopentyl]methoxy]-1H-pyridazin-6-one;cyanomethylcarbamic acid?
The IUPAC name of 3-[[(1R,3S)-3-(2-chlorophenyl)sulfonylcyclopentyl]methoxy]-1H-pyridazin-6-one;cyanomethylcarbamic acid (CID 90105465) is 3-[[(1R,3S)-3-(2-chlorophenyl)sulfonylcyclopentyl]methoxy]-1H-pyridazin-6-one;cyanomethylcarbamic acid.
What is the SMILES notation for 3-[[(1R,3S)-3-(2-chlorophenyl)sulfonylcyclopentyl]methoxy]-1H-pyridazin-6-one;cyanomethylcarbamic acid?
The canonical SMILES for 3-[[(1R,3S)-3-(2-chlorophenyl)sulfonylcyclopentyl]methoxy]-1H-pyridazin-6-one;cyanomethylcarbamic acid is N#CCNC(=O)O.O=c1ccc(OC[C@@H]2CC[C@H](S(=O)(=O)c3ccccc3Cl)C2)n[nH]1.
What is the InChIKey of 3-[[(1R,3S)-3-(2-chlorophenyl)sulfonylcyclopentyl]methoxy]-1H-pyridazin-6-one;cyanomethylcarbamic acid?
The InChIKey is KAXCNKHBWREUNG-LYCTWNKOSA-N. The full InChI is InChI=1S/C16H17ClN2O4S.C3H4N2O2/c17-13-3-1-2-4-14(13)24(21,22)12-6-5-11(9-12)10-23-16-8-7-15(20)18-19-16;4-1-2-5-3(6)7/h1-4,7-8,11-12H,5-6,9-10H2,(H,18,20);5H,2H2,(H,6,7)/t11-,12+;/m1./s1.
What are the key properties of 3-[[(1R,3S)-3-(2-chlorophenyl)sulfonylcyclopentyl]methoxy]-1H-pyridazin-6-one;cyanomethylcarbamic acid?
3-[[(1R,3S)-3-(2-chlorophenyl)sulfonylcyclopentyl]methoxy]-1H-pyridazin-6-one;cyanomethylcarbamic acid has a molecular weight of 468.92 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,3S)-3-(2-chlorophenyl)sulfonylcyclopentyl]methoxy]-1H-pyridazin-6-one;cyanomethylcarbamic acid is sourced from PubChem (CID 90105465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).