(1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-6-pentyl-3-azabicyclo[4.1.0]heptan-5-one

C19H27NO3S — CID 122233236

IUPAC(1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-6-pentyl-3-azabicyclo[4.1.0]heptan-5-one
SMILESCCCCC[C@]12C[C@@]1(C)CN(S(=O)(=O)c1ccc(C)cc1)CC2=O
InChIInChI=1S/C19H27NO3S/c1-4-5-6-11-19-13-18(19,3)14-20(12-17(19)21)24(22,23)16-9-7-15(2)8-10-16/h7-10H,4-6,11-14H2,1-3H3/t18-,19+/m0/s1
InChIKeySNMPWMXFJBNDAL-RBUKOAKNSA-N
MW349.50 g/mol
LogP3.55
Rot. Bonds6

About (1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-6-pentyl-3-azabicyclo[4.1.0]heptan-5-one

(1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-6-pentyl-3-azabicyclo[4.1.0]heptan-5-one (PubChem CID 122233236) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is (1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-6-pentyl-3-azabicyclo[4.1.0]heptan-5-one.

Molecular Properties

Compound Name(1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-6-pentyl-3-azabicyclo[4.1.0]heptan-5-one
PubChem CID122233236
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Name(1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-6-pentyl-3-azabicyclo[4.1.0]heptan-5-one
SMILESCCCCC[C@]12C[C@@]1(C)CN(S(=O)(=O)c1ccc(C)cc1)CC2=O
InChIInChI=1S/C19H27NO3S/c1-4-5-6-11-19-13-18(19,3)14-20(12-17(19)21)24(22,23)16-9-7-15(2)8-10-16/h7-10H,4-6,11-14H2,1-3H3/t18-,19+/m0/s1
InChIKeySNMPWMXFJBNDAL-RBUKOAKNSA-N
XLogP3.55
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-5-one
CID 122233234
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
1-(4-butylphenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377884
2-hex-1-ynyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine
CID 164687163
1-methyl-4-(1-octylcyclopropyl)sulfonylbenzene
CID 10448022
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
3-methyl-4-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 102578903
3,3-bis(bromomethyl)-1-(4-methylphenyl)sulfonylazetidine
CID 56776985
5-butyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 10991122
2-(4-methylphenyl)sulfonyl-4-pentyl-2-azabicyclo[3.2.1]octane
CID 134851500
3,7-dibromo-3,7-bis(bromomethyl)-1,5-bis-(4-methylphenyl)sulfonyl-1,5-diazocane
CID 10557090
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 17191316

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-6-pentyl-3-azabicyclo[4.1.0]heptan-5-one?
The IUPAC name of (1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-6-pentyl-3-azabicyclo[4.1.0]heptan-5-one (CID 122233236) is (1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-6-pentyl-3-azabicyclo[4.1.0]heptan-5-one.
What is the SMILES notation for (1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-6-pentyl-3-azabicyclo[4.1.0]heptan-5-one?
The canonical SMILES for (1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-6-pentyl-3-azabicyclo[4.1.0]heptan-5-one is CCCCC[C@]12C[C@@]1(C)CN(S(=O)(=O)c1ccc(C)cc1)CC2=O.
What is the InChIKey of (1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-6-pentyl-3-azabicyclo[4.1.0]heptan-5-one?
The InChIKey is SNMPWMXFJBNDAL-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H27NO3S/c1-4-5-6-11-19-13-18(19,3)14-20(12-17(19)21)24(22,23)16-9-7-15(2)8-10-16/h7-10H,4-6,11-14H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of (1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-6-pentyl-3-azabicyclo[4.1.0]heptan-5-one?
(1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-6-pentyl-3-azabicyclo[4.1.0]heptan-5-one has a molecular weight of 349.50 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-6-pentyl-3-azabicyclo[4.1.0]heptan-5-one is sourced from PubChem (CID 122233236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).