(3aS,9bS)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid

C18H16FNO6S — CID 70984712

IUPAC(3aS,9bS)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid
SMILESO=C(O)c1c(NS(=O)(=O)c2ccccc2F)ccc2c1OC[C@H]1OCC[C@@H]21
InChIInChI=1S/C18H16FNO6S/c19-12-3-1-2-4-15(12)27(23,24)20-13-6-5-11-10-7-8-25-14(10)9-26-17(11)16(13)18(21)22/h1-6,10,14,20H,7-9H2,(H,21,22)/t10-,14+/m0/s1
InChIKeyAIZXWZLRMGHLIX-IINYFYTJSA-N
MW393.39 g/mol
LogP2.59
Rot. Bonds4

About (3aS,9bS)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid

(3aS,9bS)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid (PubChem CID 70984712) has the molecular formula C18H16FNO6S and a molecular weight of 393.39 g/mol. Its IUPAC name is (3aS,9bS)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid.

Molecular Properties

Compound Name(3aS,9bS)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid
PubChem CID70984712
Molecular FormulaC18H16FNO6S
Molecular Weight393.39 g/mol
Exact Mass393.07
IUPAC Name(3aS,9bS)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid
SMILESO=C(O)c1c(NS(=O)(=O)c2ccccc2F)ccc2c1OC[C@H]1OCC[C@@H]21
InChIInChI=1S/C18H16FNO6S/c19-12-3-1-2-4-15(12)27(23,24)20-13-6-5-11-10-7-8-25-14(10)9-26-17(11)16(13)18(21)22/h1-6,10,14,20H,7-9H2,(H,21,22)/t10-,14+/m0/s1
InChIKeyAIZXWZLRMGHLIX-IINYFYTJSA-N
XLogP2.59
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,9bR)-7-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid
CID 86713245
5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 90071993
7-amino-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid
CID 90117639
methyl (3aS,9bS)-7-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylate
CID 89182889
(1aS,7bR)-5-[[2-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethylamino]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 71470151
1-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid
CID 172767644
(1aR,7bS)-5-[[2-[[(3S)-1-ethylpyrrolidin-3-yl]methylamino]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 71470397
3-bromo-2-chloro-6-[(2-fluorophenyl)sulfonylamino]benzoic acid
CID 68863143
5-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 86713253
(1aS,7bR)-5-[[2-[(1-ethylpiperidin-4-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 71470569
(1aR,7bS)-5-[[2-(1-azabicyclo[2.2.2]octan-3-ylidenemethyl)-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 74763775
2-[(2-bromophenyl)sulfonylamino]-6-fluorobenzoic acid
CID 43443122

Frequently Asked Questions

What is the IUPAC name of (3aS,9bS)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid?
The IUPAC name of (3aS,9bS)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid (CID 70984712) is (3aS,9bS)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid.
What is the SMILES notation for (3aS,9bS)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid?
The canonical SMILES for (3aS,9bS)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid is O=C(O)c1c(NS(=O)(=O)c2ccccc2F)ccc2c1OC[C@H]1OCC[C@@H]21.
What is the InChIKey of (3aS,9bS)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid?
The InChIKey is AIZXWZLRMGHLIX-IINYFYTJSA-N. The full InChI is InChI=1S/C18H16FNO6S/c19-12-3-1-2-4-15(12)27(23,24)20-13-6-5-11-10-7-8-25-14(10)9-26-17(11)16(13)18(21)22/h1-6,10,14,20H,7-9H2,(H,21,22)/t10-,14+/m0/s1.
What are the key properties of (3aS,9bS)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid?
(3aS,9bS)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid has a molecular weight of 393.39 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid is sourced from PubChem (CID 70984712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).