6-chloro-2-hydroxy-3-[[(1R)-2-methylcyclopent-2-en-1-yl]carbamoylamino]benzenesulfinic acid

C13H15ClN2O4S — CID 130199792

IUPAC6-chloro-2-hydroxy-3-[[(1R)-2-methylcyclopent-2-en-1-yl]carbamoylamino]benzenesulfinic acid
SMILESCC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)O)c1O
InChIInChI=1S/C13H15ClN2O4S/c1-7-3-2-4-9(7)15-13(18)16-10-6-5-8(14)12(11(10)17)21(19)20/h3,5-6,9,17H,2,4H2,1H3,(H,19,20)(H2,15,16,18)/t9-/m1/s1
InChIKeyDPKIWXZGCGLZOB-SECBINFHSA-N
MW330.79 g/mol
LogP2.86
Rot. Bonds3

About 6-chloro-2-hydroxy-3-[[(1R)-2-methylcyclopent-2-en-1-yl]carbamoylamino]benzenesulfinic acid

6-chloro-2-hydroxy-3-[[(1R)-2-methylcyclopent-2-en-1-yl]carbamoylamino]benzenesulfinic acid (PubChem CID 130199792) has the molecular formula C13H15ClN2O4S and a molecular weight of 330.79 g/mol. Its IUPAC name is 6-chloro-2-hydroxy-3-[[(1R)-2-methylcyclopent-2-en-1-yl]carbamoylamino]benzenesulfinic acid.

Molecular Properties

Compound Name6-chloro-2-hydroxy-3-[[(1R)-2-methylcyclopent-2-en-1-yl]carbamoylamino]benzenesulfinic acid
PubChem CID130199792
Molecular FormulaC13H15ClN2O4S
Molecular Weight330.79 g/mol
Exact Mass330.04
IUPAC Name6-chloro-2-hydroxy-3-[[(1R)-2-methylcyclopent-2-en-1-yl]carbamoylamino]benzenesulfinic acid
SMILESCC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)O)c1O
InChIInChI=1S/C13H15ClN2O4S/c1-7-3-2-4-9(7)15-13(18)16-10-6-5-8(14)12(11(10)17)21(19)20/h3,5-6,9,17H,2,4H2,1H3,(H,19,20)(H2,15,16,18)/t9-/m1/s1
InChIKeyDPKIWXZGCGLZOB-SECBINFHSA-N
XLogP2.86
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2-hydroxy-3-piperidin-1-ylsulfonylphenyl)-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118554793
1-[4-chloro-2-hydroxy-3-(3-hydroxycyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 144967279
1-(4-chloro-2-hydroxy-3-morpholin-4-ylsulfonylphenyl)-3-(2-methylcyclopent-2-en-1-yl)urea
CID 118554797
1-[4-chloro-3-[3-(difluoromethyl)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea
CID 123246393
1-[4-chloro-2-hydroxy-3-(3-methyloxolan-3-yl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118540528
1-[4-chloro-3-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118554753
1-[4-chloro-2-hydroxy-3-(1-pyridin-2-ylethylsulfonyl)phenyl]-3-(2-methylcyclopent-2-en-1-yl)urea
CID 123814705
1-[4-chloro-3-[1-(2,2-difluoroethyl)piperidin-4-yl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea
CID 123888434
1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]urea
CID 123701572
1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-2-hydroxy-3-(oxan-4-ylsulfonyl)phenyl]urea
CID 118554756
1-[4-cyano-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 129316015
1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-2-hydroxy-3-(3-pyrrolidin-1-ylcyclobutyl)sulfonylphenyl]urea
CID 129316070

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-hydroxy-3-[[(1R)-2-methylcyclopent-2-en-1-yl]carbamoylamino]benzenesulfinic acid?
The IUPAC name of 6-chloro-2-hydroxy-3-[[(1R)-2-methylcyclopent-2-en-1-yl]carbamoylamino]benzenesulfinic acid (CID 130199792) is 6-chloro-2-hydroxy-3-[[(1R)-2-methylcyclopent-2-en-1-yl]carbamoylamino]benzenesulfinic acid.
What is the SMILES notation for 6-chloro-2-hydroxy-3-[[(1R)-2-methylcyclopent-2-en-1-yl]carbamoylamino]benzenesulfinic acid?
The canonical SMILES for 6-chloro-2-hydroxy-3-[[(1R)-2-methylcyclopent-2-en-1-yl]carbamoylamino]benzenesulfinic acid is CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)O)c1O.
What is the InChIKey of 6-chloro-2-hydroxy-3-[[(1R)-2-methylcyclopent-2-en-1-yl]carbamoylamino]benzenesulfinic acid?
The InChIKey is DPKIWXZGCGLZOB-SECBINFHSA-N. The full InChI is InChI=1S/C13H15ClN2O4S/c1-7-3-2-4-9(7)15-13(18)16-10-6-5-8(14)12(11(10)17)21(19)20/h3,5-6,9,17H,2,4H2,1H3,(H,19,20)(H2,15,16,18)/t9-/m1/s1.
What are the key properties of 6-chloro-2-hydroxy-3-[[(1R)-2-methylcyclopent-2-en-1-yl]carbamoylamino]benzenesulfinic acid?
6-chloro-2-hydroxy-3-[[(1R)-2-methylcyclopent-2-en-1-yl]carbamoylamino]benzenesulfinic acid has a molecular weight of 330.79 g/mol, XLogP of 2.86, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-hydroxy-3-[[(1R)-2-methylcyclopent-2-en-1-yl]carbamoylamino]benzenesulfinic acid is sourced from PubChem (CID 130199792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).