(1aS,7bR)-5-[[2-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethylamino]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid

C25H31N3O5S — CID 71470151

IUPAC(1aS,7bR)-5-[[2-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethylamino]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
SMILESCCN1CCC[C@H]1CCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)OC[C@H]1C[C@@H]21
InChIInChI=1S/C25H31N3O5S/c1-2-28-13-5-6-17(28)11-12-26-20-7-3-4-8-22(20)34(31,32)27-21-10-9-18-19-14-16(19)15-33-24(18)23(21)25(29)30/h3-4,7-10,16-17,19,26-27H,2,5-6,11-15H2,1H3,(H,29,30)/t16-,17+,19-/m1/s1
InChIKeyJPKYDPJLUANHKK-ZIFCJYIRSA-N
MW485.61 g/mol
LogP3.97
Rot. Bonds9

About (1aS,7bR)-5-[[2-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethylamino]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid

(1aS,7bR)-5-[[2-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethylamino]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid (PubChem CID 71470151) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is (1aS,7bR)-5-[[2-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethylamino]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid.

Molecular Properties

Compound Name(1aS,7bR)-5-[[2-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethylamino]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
PubChem CID71470151
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Name(1aS,7bR)-5-[[2-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethylamino]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
SMILESCCN1CCC[C@H]1CCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)OC[C@H]1C[C@@H]21
InChIInChI=1S/C25H31N3O5S/c1-2-28-13-5-6-17(28)11-12-26-20-7-3-4-8-22(20)34(31,32)27-21-10-9-18-19-14-16(19)15-33-24(18)23(21)25(29)30/h3-4,7-10,16-17,19,26-27H,2,5-6,11-15H2,1H3,(H,29,30)/t16-,17+,19-/m1/s1
InChIKeyJPKYDPJLUANHKK-ZIFCJYIRSA-N
XLogP3.97
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(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
methyl 5-[[2-[[[(2R)-1-ethylpyrrolidine-2-carbonyl]amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 71006867
methyl 5-[[2-[[[(2S)-1-ethylpyrrolidine-2-carbonyl]amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 90088356
5-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 86713253
(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
(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
(1aR,7bS)-5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 71470743
(1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 74762850
[(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
N-ethyl-2-[(1-ethylpyrrolidin-2-yl)methylamino]benzenesulfonamide
CID 43454407
methyl (1aR,7bS)-5-[[2-[2-(diethylaminomethyl)cyclopropyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 90131035
methyl 5-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 86713308

Frequently Asked Questions

What is the IUPAC name of (1aS,7bR)-5-[[2-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethylamino]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?
The IUPAC name of (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) is (1aS,7bR)-5-[[2-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethylamino]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid.
What is the SMILES notation for (1aS,7bR)-5-[[2-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethylamino]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?
The canonical SMILES for (1aS,7bR)-5-[[2-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethylamino]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid is CCN1CCC[C@H]1CCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)OC[C@H]1C[C@@H]21.
What is the InChIKey of (1aS,7bR)-5-[[2-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethylamino]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?
The InChIKey is JPKYDPJLUANHKK-ZIFCJYIRSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-2-28-13-5-6-17(28)11-12-26-20-7-3-4-8-22(20)34(31,32)27-21-10-9-18-19-14-16(19)15-33-24(18)23(21)25(29)30/h3-4,7-10,16-17,19,26-27H,2,5-6,11-15H2,1H3,(H,29,30)/t16-,17+,19-/m1/s1.
What are the key properties of (1aS,7bR)-5-[[2-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethylamino]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?
(1aS,7bR)-5-[[2-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethylamino]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid has a molecular weight of 485.61 g/mol, XLogP of 3.97, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,7bR)-5-[[2-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethylamino]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid is sourced from PubChem (CID 71470151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).