N-[(1S,10aS)-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]-4-methylbenzenesulfonamide

C22H27NO2S — CID 138969893

IUPACN-[(1S,10aS)-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2CCCC3(C)c4ccccc4CC[C@H]23)cc1
InChIInChI=1S/C22H27NO2S/c1-16-9-12-18(13-10-16)26(24,25)23-21-8-5-15-22(2)19-7-4-3-6-17(19)11-14-20(21)22/h3-4,6-7,9-10,12-13,20-21,23H,5,8,11,14-15H2,1-2H3/t20-,21+,22?/m1/s1
InChIKeySAIDRUGCICCVLA-LKXRKSRJSA-N
MW369.53 g/mol
LogP4.35
Rot. Bonds3

About N-[(1S,10aS)-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]-4-methylbenzenesulfonamide

N-[(1S,10aS)-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]-4-methylbenzenesulfonamide (PubChem CID 138969893) has the molecular formula C22H27NO2S and a molecular weight of 369.53 g/mol. Its IUPAC name is N-[(1S,10aS)-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,10aS)-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]-4-methylbenzenesulfonamide
PubChem CID138969893
Molecular FormulaC22H27NO2S
Molecular Weight369.53 g/mol
Exact Mass369.18
IUPAC NameN-[(1S,10aS)-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2CCCC3(C)c4ccccc4CC[C@H]23)cc1
InChIInChI=1S/C22H27NO2S/c1-16-9-12-18(13-10-16)26(24,25)23-21-8-5-15-22(2)19-7-4-3-6-17(19)11-14-20(21)22/h3-4,6-7,9-10,12-13,20-21,23H,5,8,11,14-15H2,1-2H3/t20-,21+,22?/m1/s1
InChIKeySAIDRUGCICCVLA-LKXRKSRJSA-N
XLogP4.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-N-[(1R,2R)-2-(4-methylphenyl)sulfonylcyclohexyl]benzenesulfonamide
CID 25015867
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-methylbenzenesulfonamide
CID 7728447
N-[(1R,2R)-2-(4-methylanilino)cyclohexyl]benzenesulfonamide
CID 1121471
N-[(1R,2R)-2-hydroxycyclopentyl]-4-methylbenzenesulfonamide
CID 11230584
N-[(1S,2R)-2-bromocyclohexyl]-4-methylbenzenesulfonamide
CID 134933905
4-methyl-N-[(1S,2S)-2-methylcyclohexyl]benzenesulfonamide
CID 11097522
4-methyl-N-[(1R,2R)-2-(N-methylanilino)cyclopentyl]benzenesulfonamide
CID 11405210
4-methyl-N-[(1R,2R)-2-sulfanylcyclohexyl]benzenesulfonamide
CID 25140124
N-(2-fluorocyclohexyl)-4-methylbenzenesulfonamide
CID 85434978
N-[(1S,2S)-2-aminocyclohexyl]-4-methylbenzenesulfonamide;benzene;ruthenium
CID 87792352
N-(1-hydroxy-2,3-dihydroinden-1-yl)-4-methylbenzenesulfonamide;hydroxylamine
CID 158606883
N-[(1R,2R)-2-aminocyclohexyl]-4-methylbenzenesulfonamide;ruthenium;1,2-xylene
CID 87832086

Frequently Asked Questions

What is the IUPAC name of N-[(1S,10aS)-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S,10aS)-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]-4-methylbenzenesulfonamide (CID 138969893) is N-[(1S,10aS)-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S,10aS)-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S,10aS)-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H]2CCCC3(C)c4ccccc4CC[C@H]23)cc1.
What is the InChIKey of N-[(1S,10aS)-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]-4-methylbenzenesulfonamide?
The InChIKey is SAIDRUGCICCVLA-LKXRKSRJSA-N. The full InChI is InChI=1S/C22H27NO2S/c1-16-9-12-18(13-10-16)26(24,25)23-21-8-5-15-22(2)19-7-4-3-6-17(19)11-14-20(21)22/h3-4,6-7,9-10,12-13,20-21,23H,5,8,11,14-15H2,1-2H3/t20-,21+,22?/m1/s1.
What are the key properties of N-[(1S,10aS)-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]-4-methylbenzenesulfonamide?
N-[(1S,10aS)-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]-4-methylbenzenesulfonamide has a molecular weight of 369.53 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,10aS)-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 138969893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).