(1aS,7bR)-5-[[2-[(1-ethylpiperidin-4-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid

C25H29FN2O5S — CID 71470569

IUPAC(1aS,7bR)-5-[[2-[(1-ethylpiperidin-4-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
SMILESCCN1CCC(Cc2cc(F)ccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)OC[C@H]2C[C@@H]32)CC1
InChIInChI=1S/C25H29FN2O5S/c1-2-28-9-7-15(8-10-28)11-16-12-18(26)3-6-22(16)34(31,32)27-21-5-4-19-20-13-17(20)14-33-24(19)23(21)25(29)30/h3-6,12,15,17,20,27H,2,7-11,13-14H2,1H3,(H,29,30)/t17-,20-/m1/s1
InChIKeySBPYXYZNFNHMNS-YLJYHZDGSA-N
MW488.58 g/mol
LogP4.09
Rot. Bonds7

About (1aS,7bR)-5-[[2-[(1-ethylpiperidin-4-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid

(1aS,7bR)-5-[[2-[(1-ethylpiperidin-4-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid (PubChem CID 71470569) has the molecular formula C25H29FN2O5S and a molecular weight of 488.58 g/mol. Its IUPAC name is (1aS,7bR)-5-[[2-[(1-ethylpiperidin-4-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid.

Molecular Properties

Compound Name(1aS,7bR)-5-[[2-[(1-ethylpiperidin-4-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
PubChem CID71470569
Molecular FormulaC25H29FN2O5S
Molecular Weight488.58 g/mol
Exact Mass488.18
IUPAC Name(1aS,7bR)-5-[[2-[(1-ethylpiperidin-4-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
SMILESCCN1CCC(Cc2cc(F)ccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)OC[C@H]2C[C@@H]32)CC1
InChIInChI=1S/C25H29FN2O5S/c1-2-28-9-7-15(8-10-28)11-16-12-18(26)3-6-22(16)34(31,32)27-21-5-4-19-20-13-17(20)14-33-24(19)23(21)25(29)30/h3-6,12,15,17,20,27H,2,7-11,13-14H2,1H3,(H,29,30)/t17-,20-/m1/s1
InChIKeySBPYXYZNFNHMNS-YLJYHZDGSA-N
XLogP4.09
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1aS,7bR)-5-[[2-[(1-ethylpiperidin-4-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1aS,7bR)-5-[[2-[[[(3S)-1-ethylpyrrolidine-3-carbonyl]amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 71470648
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
(1aR,7bS)-5-[[2-[2-[(1-ethylpyrrolidin-3-yl)amino]-2-oxoethyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 118955111
5-[[2-[5-(1-ethylpyrrolidin-3-yl)-4-methyl-2-oxopent-3-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 123940816
(1aS,7bR)-5-[[2-[3-(azetidin-1-yl)propyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 71471265
[(1aR,7bS)-5-[[2-[(1-ethylpiperidin-3-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate
CID 122420648
(1aS,7bR)-5-[[2-[[[(2R)-1-ethylpyrrolidine-2-carbonyl]amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 71470239
(1aR,7bS)-5-[[4-fluoro-2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 118955083
[(1aR,7bS)-5-[[2-[[(3R)-1-ethylpyrrolidin-3-yl]oxymethyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate
CID 122420656
[(1aR,7bS)-5-[[2-[[(3S)-1-ethylpyrrolidin-3-yl]oxymethyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate
CID 122420659
2-[2-[[(1aR,7bS)-4-methoxycarbonyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-5-yl]sulfamoyl]-5-fluorophenyl]acetic acid
CID 90130986
(1aR,7bS)-5-[[2-[[(3S)-1-ethylpyrrolidin-3-yl]methylamino]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 71470397

Frequently Asked Questions

What is the IUPAC name of (1aS,7bR)-5-[[2-[(1-ethylpiperidin-4-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?
The IUPAC name of (1aS,7bR)-5-[[2-[(1-ethylpiperidin-4-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid (CID 71470569) is (1aS,7bR)-5-[[2-[(1-ethylpiperidin-4-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid.
What is the SMILES notation for (1aS,7bR)-5-[[2-[(1-ethylpiperidin-4-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?
The canonical SMILES for (1aS,7bR)-5-[[2-[(1-ethylpiperidin-4-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid is CCN1CCC(Cc2cc(F)ccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)OC[C@H]2C[C@@H]32)CC1.
What is the InChIKey of (1aS,7bR)-5-[[2-[(1-ethylpiperidin-4-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?
The InChIKey is SBPYXYZNFNHMNS-YLJYHZDGSA-N. The full InChI is InChI=1S/C25H29FN2O5S/c1-2-28-9-7-15(8-10-28)11-16-12-18(26)3-6-22(16)34(31,32)27-21-5-4-19-20-13-17(20)14-33-24(19)23(21)25(29)30/h3-6,12,15,17,20,27H,2,7-11,13-14H2,1H3,(H,29,30)/t17-,20-/m1/s1.
What are the key properties of (1aS,7bR)-5-[[2-[(1-ethylpiperidin-4-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?
(1aS,7bR)-5-[[2-[(1-ethylpiperidin-4-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid has a molecular weight of 488.58 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,7bR)-5-[[2-[(1-ethylpiperidin-4-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid is sourced from PubChem (CID 71470569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).