(3aR,9bR)-7-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid

C24H31N3O6S — CID 86713245

IUPAC(3aR,9bR)-7-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid
SMILESCN(C)CCCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)OC[C@@H]1OCC[C@H]21
InChIInChI=1S/C24H31N3O6S/c1-27(2)13-6-5-12-25-18-7-3-4-8-21(18)34(30,31)26-19-10-9-17-16-11-14-32-20(16)15-33-23(17)22(19)24(28)29/h3-4,7-10,16,20,25-26H,5-6,11-15H2,1-2H3,(H,28,29)/t16-,20+/m1/s1
InChIKeyJPOYYPSCMOQHHT-UZLBHIALSA-N
MW489.59 g/mol
LogP3.20
Rot. Bonds10

About (3aR,9bR)-7-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid

(3aR,9bR)-7-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid (PubChem CID 86713245) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is (3aR,9bR)-7-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid.

Molecular Properties

Compound Name(3aR,9bR)-7-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid
PubChem CID86713245
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Name(3aR,9bR)-7-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid
SMILESCN(C)CCCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)OC[C@@H]1OCC[C@H]21
InChIInChI=1S/C24H31N3O6S/c1-27(2)13-6-5-12-25-18-7-3-4-8-21(18)34(30,31)26-19-10-9-17-16-11-14-32-20(16)15-33-23(17)22(19)24(28)29/h3-4,7-10,16,20,25-26H,5-6,11-15H2,1-2H3,(H,28,29)/t16-,20+/m1/s1
InChIKeyJPOYYPSCMOQHHT-UZLBHIALSA-N
XLogP3.20
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3aS,9bS)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid
CID 70984712
(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
2-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-8-methyl-5,6-dihydronaphthalene-1-carboxylic acid
CID 68864889
(1aR,7bS)-5-[[2-[[(3S)-1-ethylpyrrolidin-3-yl]methylamino]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 71470397
5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 90071993
(1aR,7bS)-4-carboxy-5-[2-[4-(dimethylamino)butylamino]-N-sulfinatoanilino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene
CID 90071995
7-amino-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid
CID 90117639
(8S)-2-[[2-[3-(diethylamino)propylamino]phenyl]sulfonylamino]-8-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 68863555
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
N-[(3aS,9bS)-6-(dihydroxymethyl)-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromen-7-yl]-2-[3-(diethylamino)propyl]-4-fluorobenzenesulfonamide
CID 126763751
methyl 5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 71006886
5-[[2-[2-[[(3R)-1-ethylpyrrolidin-3-yl]-methylamino]-2-oxoethyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 90071880

Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-7-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid?
The IUPAC name of (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) is (3aR,9bR)-7-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid.
What is the SMILES notation for (3aR,9bR)-7-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid?
The canonical SMILES for (3aR,9bR)-7-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid is CN(C)CCCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)OC[C@@H]1OCC[C@H]21.
What is the InChIKey of (3aR,9bR)-7-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid?
The InChIKey is JPOYYPSCMOQHHT-UZLBHIALSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-27(2)13-6-5-12-25-18-7-3-4-8-21(18)34(30,31)26-19-10-9-17-16-11-14-32-20(16)15-33-23(17)22(19)24(28)29/h3-4,7-10,16,20,25-26H,5-6,11-15H2,1-2H3,(H,28,29)/t16-,20+/m1/s1.
What are the key properties of (3aR,9bR)-7-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid?
(3aR,9bR)-7-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid has a molecular weight of 489.59 g/mol, XLogP of 3.20, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-7-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid is sourced from PubChem (CID 86713245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).