4-[[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]sulfamoyl]-3-methylbenzoic acid

C18H17NO4S — CID 166253767

IUPAC4-[[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]sulfamoyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1S(=O)(=O)N[C@@H]1[C@H]2Cc3ccccc3[C@H]21
InChIInChI=1S/C18H17NO4S/c1-10-8-12(18(20)21)6-7-15(10)24(22,23)19-17-14-9-11-4-2-3-5-13(11)16(14)17/h2-8,14,16-17,19H,9H2,1H3,(H,20,21)/t14-,16+,17+/m0/s1
InChIKeyXOMKEUAEEPJWJO-USXIJHARSA-N
MW343.40 g/mol
LogP2.31
Rot. Bonds4

About 4-[[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]sulfamoyl]-3-methylbenzoic acid

4-[[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]sulfamoyl]-3-methylbenzoic acid (PubChem CID 166253767) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is 4-[[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]sulfamoyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]sulfamoyl]-3-methylbenzoic acid
PubChem CID166253767
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name4-[[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]sulfamoyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1S(=O)(=O)N[C@@H]1[C@H]2Cc3ccccc3[C@H]21
InChIInChI=1S/C18H17NO4S/c1-10-8-12(18(20)21)6-7-15(10)24(22,23)19-17-14-9-11-4-2-3-5-13(11)16(14)17/h2-8,14,16-17,19H,9H2,1H3,(H,20,21)/t14-,16+,17+/m0/s1
InChIKeyXOMKEUAEEPJWJO-USXIJHARSA-N
XLogP2.31
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]sulfamoyl]-3-methylbenzoic acid with MolForge

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Related Compounds

N-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2-methoxy-5-methylbenzenesulfonamide
CID 129403673
4-[(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylamino)methyl]benzoic acid
CID 122034357
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-amino-2-phenylpropanamide
CID 120594461
N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 124590673
2-[(2,4-ditert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25024279
(4-amino-3-methylphenyl)-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanone
CID 66395210
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylsulfamoyl)-2-fluoro-5-methylbenzoic acid
CID 146130073
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(methylamino)acetamide
CID 119822552
3-amino-4-(cyclopropylsulfamoyl)benzoic acid
CID 81471410
tert-butyl (1S,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
CID 101004961
tert-butyl (1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
CID 101004965
4-methyl-3-[(2-methyloxolan-3-yl)sulfamoyl]benzoic acid
CID 82726035

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]sulfamoyl]-3-methylbenzoic acid?
The IUPAC name of 4-[[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]sulfamoyl]-3-methylbenzoic acid (CID 166253767) is 4-[[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]sulfamoyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]sulfamoyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]sulfamoyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1S(=O)(=O)N[C@@H]1[C@H]2Cc3ccccc3[C@H]21.
What is the InChIKey of 4-[[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]sulfamoyl]-3-methylbenzoic acid?
The InChIKey is XOMKEUAEEPJWJO-USXIJHARSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-10-8-12(18(20)21)6-7-15(10)24(22,23)19-17-14-9-11-4-2-3-5-13(11)16(14)17/h2-8,14,16-17,19H,9H2,1H3,(H,20,21)/t14-,16+,17+/m0/s1.
What are the key properties of 4-[[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]sulfamoyl]-3-methylbenzoic acid?
4-[[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]sulfamoyl]-3-methylbenzoic acid has a molecular weight of 343.40 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]sulfamoyl]-3-methylbenzoic acid is sourced from PubChem (CID 166253767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).