4-chloro-3-[[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]sulfamoyl]benzoic acid

C15H18ClNO6S — CID 91771830

IUPAC4-chloro-3-[[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]sulfamoyl]benzoic acid
SMILESCOC[C@@H]1[C@H](NS(=O)(=O)c2cc(C(=O)O)ccc2Cl)[C@@H]2CCO[C@H]12
InChIInChI=1S/C15H18ClNO6S/c1-22-7-10-13(9-4-5-23-14(9)10)17-24(20,21)12-6-8(15(18)19)2-3-11(12)16/h2-3,6,9-10,13-14,17H,4-5,7H2,1H3,(H,18,19)/t9-,10+,13+,14-/m0/s1
InChIKeyTUWDABCMPPWEFM-PJQZNRQZSA-N
MW375.83 g/mol
LogP1.37
Rot. Bonds6

About 4-chloro-3-[[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]sulfamoyl]benzoic acid

4-chloro-3-[[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]sulfamoyl]benzoic acid (PubChem CID 91771830) has the molecular formula C15H18ClNO6S and a molecular weight of 375.83 g/mol. Its IUPAC name is 4-chloro-3-[[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]sulfamoyl]benzoic acid
PubChem CID91771830
Molecular FormulaC15H18ClNO6S
Molecular Weight375.83 g/mol
Exact Mass375.05
IUPAC Name4-chloro-3-[[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]sulfamoyl]benzoic acid
SMILESCOC[C@@H]1[C@H](NS(=O)(=O)c2cc(C(=O)O)ccc2Cl)[C@@H]2CCO[C@H]12
InChIInChI=1S/C15H18ClNO6S/c1-22-7-10-13(9-4-5-23-14(9)10)17-24(20,21)12-6-8(15(18)19)2-3-11(12)16/h2-3,6,9-10,13-14,17H,4-5,7H2,1H3,(H,18,19)/t9-,10+,13+,14-/m0/s1
InChIKeyTUWDABCMPPWEFM-PJQZNRQZSA-N
XLogP1.37
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-chloro-3-[[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]sulfamoyl]benzoic acid with MolForge

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Related Compounds

4-chloro-3-fluoro-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
CID 91784239
N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 91771508
2-chloro-N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-(trifluoromethyl)benzamide
CID 133268206
4-fluoro-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methylbenzenesulfonamide
CID 91794281
2-(3,4-dichlorophenyl)-N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
CID 133264692
2-(3-chloro-4-hydroxyphenyl)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
CID 91760662
1-(4-chloro-2-fluorophenyl)-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]methanesulfonamide
CID 91768560
N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 133267885
4-chloro-3-[(3-methoxycyclopentyl)sulfamoyl]benzoic acid
CID 103091370
N-[(1R,5R,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(3-methoxyphenyl)benzamide
CID 133266810
4-chloro-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 64569842
N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5,7-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
CID 91792246

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]sulfamoyl]benzoic acid?
The IUPAC name of 4-chloro-3-[[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]sulfamoyl]benzoic acid (CID 91771830) is 4-chloro-3-[[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]sulfamoyl]benzoic acid is COC[C@@H]1[C@H](NS(=O)(=O)c2cc(C(=O)O)ccc2Cl)[C@@H]2CCO[C@H]12.
What is the InChIKey of 4-chloro-3-[[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]sulfamoyl]benzoic acid?
The InChIKey is TUWDABCMPPWEFM-PJQZNRQZSA-N. The full InChI is InChI=1S/C15H18ClNO6S/c1-22-7-10-13(9-4-5-23-14(9)10)17-24(20,21)12-6-8(15(18)19)2-3-11(12)16/h2-3,6,9-10,13-14,17H,4-5,7H2,1H3,(H,18,19)/t9-,10+,13+,14-/m0/s1.
What are the key properties of 4-chloro-3-[[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]sulfamoyl]benzoic acid?
4-chloro-3-[[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]sulfamoyl]benzoic acid has a molecular weight of 375.83 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 91771830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).