methyl (1aR,7bS)-5-[[2-[2-(diethylaminomethyl)cyclopropyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate

C26H31FN2O5S — CID 90131035

IUPACmethyl (1aR,7bS)-5-[[2-[2-(diethylaminomethyl)cyclopropyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
SMILESCCN(CC)CC1CC1c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)OC)OC[C@@H]1C[C@H]21
InChIInChI=1S/C26H31FN2O5S/c1-4-29(5-2)13-15-10-19(15)21-12-17(27)6-9-23(21)35(31,32)28-22-8-7-18-20-11-16(20)14-34-25(18)24(22)26(30)33-3/h6-9,12,15-16,19-20,28H,4-5,10-11,13-14H2,1-3H3/t15?,16-,19?,20-/m0/s1
InChIKeyOMNWPAUUOGPQJN-VZVAKUHGSA-N
MW502.61 g/mol
LogP4.35
Rot. Bonds9

About methyl (1aR,7bS)-5-[[2-[2-(diethylaminomethyl)cyclopropyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate

methyl (1aR,7bS)-5-[[2-[2-(diethylaminomethyl)cyclopropyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate (PubChem CID 90131035) has the molecular formula C26H31FN2O5S and a molecular weight of 502.61 g/mol. Its IUPAC name is methyl (1aR,7bS)-5-[[2-[2-(diethylaminomethyl)cyclopropyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1aR,7bS)-5-[[2-[2-(diethylaminomethyl)cyclopropyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
PubChem CID90131035
Molecular FormulaC26H31FN2O5S
Molecular Weight502.61 g/mol
Exact Mass502.19
IUPAC Namemethyl (1aR,7bS)-5-[[2-[2-(diethylaminomethyl)cyclopropyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
SMILESCCN(CC)CC1CC1c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)OC)OC[C@@H]1C[C@H]21
InChIInChI=1S/C26H31FN2O5S/c1-4-29(5-2)13-15-10-19(15)21-12-17(27)6-9-23(21)35(31,32)28-22-8-7-18-20-11-16(20)14-34-25(18)24(22)26(30)33-3/h6-9,12,15-16,19-20,28H,4-5,10-11,13-14H2,1-3H3/t15?,16-,19?,20-/m0/s1
InChIKeyOMNWPAUUOGPQJN-VZVAKUHGSA-N
XLogP4.35
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[[(1aR,7bS)-4-methoxycarbonyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-5-yl]sulfamoyl]-5-fluorophenyl]acetic acid
CID 90130986
methyl (1aR,7bS)-5-[[2-(2,2-dimethyl-3-oxopropyl)-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 118965594
methyl 5-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 86713308
(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
methyl 5-[[2-[(Z)-3-(azetidin-1-yl)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate;molecular hydrogen
CID 144621985
methyl 5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 71006886
methyl 5-[[2-[[[(2S)-1-ethylpyrrolidine-2-carbonyl]amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 90088356
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 (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
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
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 methyl (1aR,7bS)-5-[[2-[2-(diethylaminomethyl)cyclopropyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?
The IUPAC name of methyl (1aR,7bS)-5-[[2-[2-(diethylaminomethyl)cyclopropyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate (CID 90131035) is methyl (1aR,7bS)-5-[[2-[2-(diethylaminomethyl)cyclopropyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate.
What is the SMILES notation for methyl (1aR,7bS)-5-[[2-[2-(diethylaminomethyl)cyclopropyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?
The canonical SMILES for methyl (1aR,7bS)-5-[[2-[2-(diethylaminomethyl)cyclopropyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate is CCN(CC)CC1CC1c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)OC)OC[C@@H]1C[C@H]21.
What is the InChIKey of methyl (1aR,7bS)-5-[[2-[2-(diethylaminomethyl)cyclopropyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?
The InChIKey is OMNWPAUUOGPQJN-VZVAKUHGSA-N. The full InChI is InChI=1S/C26H31FN2O5S/c1-4-29(5-2)13-15-10-19(15)21-12-17(27)6-9-23(21)35(31,32)28-22-8-7-18-20-11-16(20)14-34-25(18)24(22)26(30)33-3/h6-9,12,15-16,19-20,28H,4-5,10-11,13-14H2,1-3H3/t15?,16-,19?,20-/m0/s1.
What are the key properties of methyl (1aR,7bS)-5-[[2-[2-(diethylaminomethyl)cyclopropyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?
methyl (1aR,7bS)-5-[[2-[2-(diethylaminomethyl)cyclopropyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate has a molecular weight of 502.61 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1aR,7bS)-5-[[2-[2-(diethylaminomethyl)cyclopropyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate is sourced from PubChem (CID 90131035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).