N-[[(1S,3R)-3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methyl]-4-methylbenzenesulfonamide

C17H27NO3S — CID 11727114

IUPACN-[[(1S,3R)-3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@H]2CC[C@@](C)(CO)C2(C)C)cc1
InChIInChI=1S/C17H27NO3S/c1-13-5-7-15(8-6-13)22(20,21)18-11-14-9-10-17(4,12-19)16(14,2)3/h5-8,14,18-19H,9-12H2,1-4H3/t14-,17+/m1/s1
InChIKeyBUDCZCBJCNFIJZ-PBHICJAKSA-N
MW325.47 g/mol
LogP2.71
Rot. Bonds5

About N-[[(1S,3R)-3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methyl]-4-methylbenzenesulfonamide

N-[[(1S,3R)-3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methyl]-4-methylbenzenesulfonamide (PubChem CID 11727114) has the molecular formula C17H27NO3S and a molecular weight of 325.47 g/mol. Its IUPAC name is N-[[(1S,3R)-3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(1S,3R)-3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methyl]-4-methylbenzenesulfonamide
PubChem CID11727114
Molecular FormulaC17H27NO3S
Molecular Weight325.47 g/mol
Exact Mass325.17
IUPAC NameN-[[(1S,3R)-3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@H]2CC[C@@](C)(CO)C2(C)C)cc1
InChIInChI=1S/C17H27NO3S/c1-13-5-7-15(8-6-13)22(20,21)18-11-14-9-10-17(4,12-19)16(14,2)3/h5-8,14,18-19H,9-12H2,1-4H3/t14-,17+/m1/s1
InChIKeyBUDCZCBJCNFIJZ-PBHICJAKSA-N
XLogP2.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(cycloheptylmethyl)-4-methylbenzenesulfonamide
CID 134942537
N-(hydroxymethyl)-4-methylbenzenesulfonamide;methane
CID 161281270
4-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 47190253
4-methyl-N-[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide
CID 10398836
N-[[4-(aminomethyl)cyclohexyl]methyl]-4-methylbenzenesulfonamide
CID 71213352
N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-methylbenzenesulfonamide
CID 110292782
4-methyl-N-[(1-phenylcyclopropyl)methyl]benzenesulfonamide
CID 42269303
N-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylbenzenesulfonamide
CID 115456564
4-methyl-N-[[4,7,7-trimethyl-3-[2-[1,7,7-trimethyl-3-[[(4-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]hept-2-enyl]ethyl]-2-bicyclo[2.2.1]hept-2-enyl]methyl]benzenesulfonamide
CID 101088362
N-[[(1R,2R)-2-(chloromethyl)cyclopentyl]methyl]-4-methylbenzenesulfonamide
CID 23248440
4-methyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]benzenesulfonamide
CID 998279
4-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
CID 80563394

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3R)-3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[(1S,3R)-3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methyl]-4-methylbenzenesulfonamide (CID 11727114) is N-[[(1S,3R)-3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(1S,3R)-3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[(1S,3R)-3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@@](C)(CO)C2(C)C)cc1.
What is the InChIKey of N-[[(1S,3R)-3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is BUDCZCBJCNFIJZ-PBHICJAKSA-N. The full InChI is InChI=1S/C17H27NO3S/c1-13-5-7-15(8-6-13)22(20,21)18-11-14-9-10-17(4,12-19)16(14,2)3/h5-8,14,18-19H,9-12H2,1-4H3/t14-,17+/m1/s1.
What are the key properties of N-[[(1S,3R)-3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methyl]-4-methylbenzenesulfonamide?
N-[[(1S,3R)-3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 325.47 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,3R)-3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11727114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).