N-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2-methoxy-5-methylbenzenesulfonamide

C18H19NO3S — CID 129403673

IUPACN-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2-methoxy-5-methylbenzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N[C@@H]1[C@@H]2Cc3ccccc3[C@@H]21
InChIInChI=1S/C18H19NO3S/c1-11-7-8-15(22-2)16(9-11)23(20,21)19-18-14-10-12-5-3-4-6-13(12)17(14)18/h3-9,14,17-19H,10H2,1-2H3/t14-,17+,18-/m1/s1
InChIKeyVFMXYBJEFAVPRQ-FHLIZLRMSA-N
MW329.42 g/mol
LogP2.62
Rot. Bonds4

About N-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2-methoxy-5-methylbenzenesulfonamide

N-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2-methoxy-5-methylbenzenesulfonamide (PubChem CID 129403673) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is N-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2-methoxy-5-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2-methoxy-5-methylbenzenesulfonamide
PubChem CID129403673
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC NameN-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2-methoxy-5-methylbenzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N[C@@H]1[C@@H]2Cc3ccccc3[C@@H]21
InChIInChI=1S/C18H19NO3S/c1-11-7-8-15(22-2)16(9-11)23(20,21)19-18-14-10-12-5-3-4-6-13(12)17(14)18/h3-9,14,17-19H,10H2,1-2H3/t14-,17+,18-/m1/s1
InChIKeyVFMXYBJEFAVPRQ-FHLIZLRMSA-N
XLogP2.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2-methoxy-5-methylbenzenesulfonamide with MolForge

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Related Compounds

4-[[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]sulfamoyl]-3-methylbenzoic acid
CID 166253767
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-methoxy-5-methylbenzenesulfonamide
CID 8799527
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2-methoxy-5-methylbenzenesulfonamide
CID 66195378
2-methoxy-5-methyl-N-[(3R)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]benzenesulfonamide
CID 129433932
N-(2-aminocyclopentyl)-2-methoxy-5-methylbenzenesulfonamide
CID 63252483
5-bromo-N-(2,3-dihydro-1H-inden-2-yl)-2-methoxybenzenesulfonamide
CID 3314811
N-[(5-fluoro-2-methoxyphenyl)methyl]-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-amine
CID 175152441
2-(2-methoxyphenyl)sulfonyl-2,3-dihydro-1H-inden-1-amine
CID 64676069
N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methoxy-5-methylbenzenesulfonamide
CID 114631537
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-5-methylaniline
CID 81192305
2-methoxy-5-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 967885
2-methoxy-5-methyl-N-pentan-3-ylbenzenesulfonamide
CID 8777904

Frequently Asked Questions

What is the IUPAC name of N-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2-methoxy-5-methylbenzenesulfonamide?
The IUPAC name of N-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2-methoxy-5-methylbenzenesulfonamide (CID 129403673) is N-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2-methoxy-5-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2-methoxy-5-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2-methoxy-5-methylbenzenesulfonamide is COc1ccc(C)cc1S(=O)(=O)N[C@@H]1[C@@H]2Cc3ccccc3[C@@H]21.
What is the InChIKey of N-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2-methoxy-5-methylbenzenesulfonamide?
The InChIKey is VFMXYBJEFAVPRQ-FHLIZLRMSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-11-7-8-15(22-2)16(9-11)23(20,21)19-18-14-10-12-5-3-4-6-13(12)17(14)18/h3-9,14,17-19H,10H2,1-2H3/t14-,17+,18-/m1/s1.
What are the key properties of N-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2-methoxy-5-methylbenzenesulfonamide?
N-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2-methoxy-5-methylbenzenesulfonamide has a molecular weight of 329.42 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2-methoxy-5-methylbenzenesulfonamide is sourced from PubChem (CID 129403673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).