5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid

C17H14BrNO5S — CID 90071993

IUPAC5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
SMILESO=C(O)c1c(NS(=O)(=O)c2ccccc2Br)ccc2c1OCC1CC21
InChIInChI=1S/C17H14BrNO5S/c18-12-3-1-2-4-14(12)25(22,23)19-13-6-5-10-11-7-9(11)8-24-16(10)15(13)17(20)21/h1-6,9,11,19H,7-8H2,(H,20,21)
InChIKeyUMRXBRVGZAHTKD-UHFFFAOYSA-N
MW424.27 g/mol
LogP3.44
Rot. Bonds4

About 5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid

5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid (PubChem CID 90071993) has the molecular formula C17H14BrNO5S and a molecular weight of 424.27 g/mol. Its IUPAC name is 5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
PubChem CID90071993
Molecular FormulaC17H14BrNO5S
Molecular Weight424.27 g/mol
Exact Mass422.98
IUPAC Name5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
SMILESO=C(O)c1c(NS(=O)(=O)c2ccccc2Br)ccc2c1OCC1CC21
InChIInChI=1S/C17H14BrNO5S/c18-12-3-1-2-4-14(12)25(22,23)19-13-6-5-10-11-7-9(11)8-24-16(10)15(13)17(20)21/h1-6,9,11,19H,7-8H2,(H,20,21)
InChIKeyUMRXBRVGZAHTKD-UHFFFAOYSA-N
XLogP3.44
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.27
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 71006886
(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
(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-ethenyl-4-fluorophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 86713253
(3aS,9bS)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid
CID 70984712
(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-(1-azabicyclo[2.2.2]octan-3-ylidenemethyl)-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 74763775
(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-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 71470743
(1aS,7bR)-5-[[2-[(1-ethylpiperidin-4-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 71470569
2-[(2-bromophenyl)sulfonylamino]-6-fluorobenzoic acid
CID 43443122
5-[[4-fluoro-2-[(Z)-3-(3-hydroxyazetidin-1-yl)prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 89182880

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?
The IUPAC name of 5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid (CID 90071993) is 5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid.
What is the SMILES notation for 5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?
The canonical SMILES for 5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid is O=C(O)c1c(NS(=O)(=O)c2ccccc2Br)ccc2c1OCC1CC21.
What is the InChIKey of 5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?
The InChIKey is UMRXBRVGZAHTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO5S/c18-12-3-1-2-4-14(12)25(22,23)19-13-6-5-10-11-7-9(11)8-24-16(10)15(13)17(20)21/h1-6,9,11,19H,7-8H2,(H,20,21).
What are the key properties of 5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?
5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid has a molecular weight of 424.27 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid is sourced from PubChem (CID 90071993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).