3-methylsulfonyl-5-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)benzoic acid

C20H19NO5S — CID 120688204

IUPAC3-methylsulfonyl-5-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)benzoic acid
SMILESCS(=O)(=O)c1cc(NC(=O)C2CC23CCc2ccccc23)cc(C(=O)O)c1
InChIInChI=1S/C20H19NO5S/c1-27(25,26)15-9-13(19(23)24)8-14(10-15)21-18(22)17-11-20(17)7-6-12-4-2-3-5-16(12)20/h2-5,8-10,17H,6-7,11H2,1H3,(H,21,22)(H,23,24)
InChIKeyOVFDLQNWXSLDLB-UHFFFAOYSA-N
MW385.44 g/mol
LogP2.63
Rot. Bonds4

About 3-methylsulfonyl-5-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)benzoic acid

3-methylsulfonyl-5-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)benzoic acid (PubChem CID 120688204) has the molecular formula C20H19NO5S and a molecular weight of 385.44 g/mol. Its IUPAC name is 3-methylsulfonyl-5-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)benzoic acid.

Molecular Properties

Compound Name3-methylsulfonyl-5-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)benzoic acid
PubChem CID120688204
Molecular FormulaC20H19NO5S
Molecular Weight385.44 g/mol
Exact Mass385.10
IUPAC Name3-methylsulfonyl-5-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)benzoic acid
SMILESCS(=O)(=O)c1cc(NC(=O)C2CC23CCc2ccccc23)cc(C(=O)O)c1
InChIInChI=1S/C20H19NO5S/c1-27(25,26)15-9-13(19(23)24)8-14(10-15)21-18(22)17-11-20(17)7-6-12-4-2-3-5-16(12)20/h2-5,8-10,17H,6-7,11H2,1H3,(H,21,22)(H,23,24)
InChIKeyOVFDLQNWXSLDLB-UHFFFAOYSA-N
XLogP2.63
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-methylsulfonyl-5-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)benzoic 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

3-methylsulfonyl-5-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)benzoic acid
CID 119257791
N-[3-(2-aminoethylsulfamoyl)phenyl]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide
CID 119465619
N-(3-amino-4-methoxyphenyl)spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide
CID 119419726
(2R)-2-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)propanoic acid
CID 119369980
2-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)acetic acid
CID 119350169
3-methylsulfonyl-5-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]benzoic acid
CID 119257803
N-(diethylsulfamoyl)spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide
CID 154803041
3-[(3-methoxycyclobutanecarbonyl)amino]-5-methylsulfonylbenzoic acid
CID 154744948
N-(2-amino-2-ethylbutyl)spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide;hydrochloride
CID 119641782
(1'S,4R)-N-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide
CID 97218615
3-(2-methoxypropanoylamino)-5-methylsulfonylbenzoic acid
CID 119257754
(1'S,4S)-N-[4-[methoxy(methyl)carbamoyl]phenyl]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide
CID 99812632

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-5-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)benzoic acid?
The IUPAC name of 3-methylsulfonyl-5-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)benzoic acid (CID 120688204) is 3-methylsulfonyl-5-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)benzoic acid.
What is the SMILES notation for 3-methylsulfonyl-5-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)benzoic acid?
The canonical SMILES for 3-methylsulfonyl-5-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)benzoic acid is CS(=O)(=O)c1cc(NC(=O)C2CC23CCc2ccccc23)cc(C(=O)O)c1.
What is the InChIKey of 3-methylsulfonyl-5-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)benzoic acid?
The InChIKey is OVFDLQNWXSLDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S/c1-27(25,26)15-9-13(19(23)24)8-14(10-15)21-18(22)17-11-20(17)7-6-12-4-2-3-5-16(12)20/h2-5,8-10,17H,6-7,11H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 3-methylsulfonyl-5-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)benzoic acid?
3-methylsulfonyl-5-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)benzoic acid has a molecular weight of 385.44 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-5-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)benzoic acid is sourced from PubChem (CID 120688204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).