4-(2-benzylsulfanylethyl)-N-[(1R,2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]cyclohexyl]benzenesulfonamide

C31H44N2O5S3 — CID 24862437

IUPAC4-(2-benzylsulfanylethyl)-N-[(1R,2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]cyclohexyl]benzenesulfonamide
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(CCSCc3ccccc3)cc1)[C@H](O)C2
InChIInChI=1S/C31H44N2O5S3/c1-30(2)25-16-18-31(30,29(34)20-25)22-40(35,36)32-27-10-6-7-11-28(27)33-41(37,38)26-14-12-23(13-15-26)17-19-39-21-24-8-4-3-5-9-24/h3-5,8-9,12-15,25,27-29,32-34H,6-7,10-11,16-22H2,1-2H3/t25-,27-,28-,29-,31-/m1/s1
InChIKeyCTFKEROFKSWVPH-YMLRRHDESA-N
MW620.90 g/mol
LogP4.86
Rot. Bonds12

About 4-(2-benzylsulfanylethyl)-N-[(1R,2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]cyclohexyl]benzenesulfonamide

4-(2-benzylsulfanylethyl)-N-[(1R,2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]cyclohexyl]benzenesulfonamide (PubChem CID 24862437) has the molecular formula C31H44N2O5S3 and a molecular weight of 620.90 g/mol. Its IUPAC name is 4-(2-benzylsulfanylethyl)-N-[(1R,2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]cyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(2-benzylsulfanylethyl)-N-[(1R,2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]cyclohexyl]benzenesulfonamide
PubChem CID24862437
Molecular FormulaC31H44N2O5S3
Molecular Weight620.90 g/mol
Exact Mass620.24
IUPAC Name4-(2-benzylsulfanylethyl)-N-[(1R,2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]cyclohexyl]benzenesulfonamide
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(CCSCc3ccccc3)cc1)[C@H](O)C2
InChIInChI=1S/C31H44N2O5S3/c1-30(2)25-16-18-31(30,29(34)20-25)22-40(35,36)32-27-10-6-7-11-28(27)33-41(37,38)26-14-12-23(13-15-26)17-19-39-21-24-8-4-3-5-9-24/h3-5,8-9,12-15,25,27-29,32-34H,6-7,10-11,16-22H2,1-2H3/t25-,27-,28-,29-,31-/m1/s1
InChIKeyCTFKEROFKSWVPH-YMLRRHDESA-N
XLogP4.86
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.90
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(2-benzylsulfanylethyl)-N-[(1R,2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]cyclohexyl]benzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

1-[(2R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-[(1R,2R)-2-[[(4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]cyclohexyl]methanesulfonamide
CID 156666604
N-[(1S,2S)-2-aminocyclohexyl]-1-[(1S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 10019560
1-(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)-N-phenylmethanesulfonamide
CID 74033660
1-[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-[[4-[[[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]phenyl]methyl]methanesulfonamide
CID 101248125
1-[(1R,2S,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-(naphthalen-1-ylmethyl)methanesulfonamide
CID 11291762
1-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-(4-methoxyphenyl)methanesulfonamide
CID 23251525
[(1R,2S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 174646583
[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 142707993
4-(cyanomethyl)-N-[(1R,2R)-2-hydroxycyclohexyl]benzenesulfonamide
CID 104922414
N-[(1S,2R)-2-[benzyl(ethyl)amino]cyclohexyl]benzenesulfonamide
CID 92701825
[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl-methyl-phenylselanium chloride
CID 11057487
N,N-dicyclohexyl-1-[(2S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 22831418

Frequently Asked Questions

What is the IUPAC name of 4-(2-benzylsulfanylethyl)-N-[(1R,2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]cyclohexyl]benzenesulfonamide?
The IUPAC name of 4-(2-benzylsulfanylethyl)-N-[(1R,2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]cyclohexyl]benzenesulfonamide (CID 24862437) is 4-(2-benzylsulfanylethyl)-N-[(1R,2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]cyclohexyl]benzenesulfonamide.
What is the SMILES notation for 4-(2-benzylsulfanylethyl)-N-[(1R,2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]cyclohexyl]benzenesulfonamide?
The canonical SMILES for 4-(2-benzylsulfanylethyl)-N-[(1R,2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]cyclohexyl]benzenesulfonamide is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(CCSCc3ccccc3)cc1)[C@H](O)C2.
What is the InChIKey of 4-(2-benzylsulfanylethyl)-N-[(1R,2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]cyclohexyl]benzenesulfonamide?
The InChIKey is CTFKEROFKSWVPH-YMLRRHDESA-N. The full InChI is InChI=1S/C31H44N2O5S3/c1-30(2)25-16-18-31(30,29(34)20-25)22-40(35,36)32-27-10-6-7-11-28(27)33-41(37,38)26-14-12-23(13-15-26)17-19-39-21-24-8-4-3-5-9-24/h3-5,8-9,12-15,25,27-29,32-34H,6-7,10-11,16-22H2,1-2H3/t25-,27-,28-,29-,31-/m1/s1.
What are the key properties of 4-(2-benzylsulfanylethyl)-N-[(1R,2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]cyclohexyl]benzenesulfonamide?
4-(2-benzylsulfanylethyl)-N-[(1R,2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]cyclohexyl]benzenesulfonamide has a molecular weight of 620.90 g/mol, XLogP of 4.86, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzylsulfanylethyl)-N-[(1R,2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]cyclohexyl]benzenesulfonamide is sourced from PubChem (CID 24862437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).