N-[[(1R,2R)-2-(chloromethyl)cyclopentyl]methyl]-4-methylbenzenesulfonamide

C14H20ClNO2S — CID 23248440

IUPACN-[[(1R,2R)-2-(chloromethyl)cyclopentyl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@@H]2CCC[C@H]2CCl)cc1
InChIInChI=1S/C14H20ClNO2S/c1-11-5-7-14(8-6-11)19(17,18)16-10-13-4-2-3-12(13)9-15/h5-8,12-13,16H,2-4,9-10H2,1H3/t12-,13-/m0/s1
InChIKeyRQJJCXVCCVTUJC-STQMWFEESA-N
MW301.84 g/mol
LogP2.93
Rot. Bonds5

About N-[[(1R,2R)-2-(chloromethyl)cyclopentyl]methyl]-4-methylbenzenesulfonamide

N-[[(1R,2R)-2-(chloromethyl)cyclopentyl]methyl]-4-methylbenzenesulfonamide (PubChem CID 23248440) has the molecular formula C14H20ClNO2S and a molecular weight of 301.84 g/mol. Its IUPAC name is N-[[(1R,2R)-2-(chloromethyl)cyclopentyl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(1R,2R)-2-(chloromethyl)cyclopentyl]methyl]-4-methylbenzenesulfonamide
PubChem CID23248440
Molecular FormulaC14H20ClNO2S
Molecular Weight301.84 g/mol
Exact Mass301.09
IUPAC NameN-[[(1R,2R)-2-(chloromethyl)cyclopentyl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@@H]2CCC[C@H]2CCl)cc1
InChIInChI=1S/C14H20ClNO2S/c1-11-5-7-14(8-6-11)19(17,18)16-10-13-4-2-3-12(13)9-15/h5-8,12-13,16H,2-4,9-10H2,1H3/t12-,13-/m0/s1
InChIKeyRQJJCXVCCVTUJC-STQMWFEESA-N
XLogP2.93
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 47190253
N-(cycloheptylmethyl)-4-methylbenzenesulfonamide
CID 134942537
4-methyl-N-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]benzenesulfonamide
CID 7335395
4-methyl-N-[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide
CID 10398836
N-[[4-(aminomethyl)cyclohexyl]methyl]-4-methylbenzenesulfonamide
CID 71213352
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methylbenzenesulfonamide
CID 4680365
N-[2-(bromomethyl)cyclopentyl]-4-methylbenzenesulfonamide
CID 106367542
4-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
CID 80563394
4-methyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]benzenesulfonamide
CID 998279
4-cyano-N-[(2-methylcyclopentyl)methyl]benzenesulfonamide
CID 107418696
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-methylbenzenesulfonamide
CID 58858762
N-cyclopentyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
CID 113052852

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2R)-2-(chloromethyl)cyclopentyl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[(1R,2R)-2-(chloromethyl)cyclopentyl]methyl]-4-methylbenzenesulfonamide (CID 23248440) is N-[[(1R,2R)-2-(chloromethyl)cyclopentyl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(1R,2R)-2-(chloromethyl)cyclopentyl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[(1R,2R)-2-(chloromethyl)cyclopentyl]methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC[C@@H]2CCC[C@H]2CCl)cc1.
What is the InChIKey of N-[[(1R,2R)-2-(chloromethyl)cyclopentyl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is RQJJCXVCCVTUJC-STQMWFEESA-N. The full InChI is InChI=1S/C14H20ClNO2S/c1-11-5-7-14(8-6-11)19(17,18)16-10-13-4-2-3-12(13)9-15/h5-8,12-13,16H,2-4,9-10H2,1H3/t12-,13-/m0/s1.
What are the key properties of N-[[(1R,2R)-2-(chloromethyl)cyclopentyl]methyl]-4-methylbenzenesulfonamide?
N-[[(1R,2R)-2-(chloromethyl)cyclopentyl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 301.84 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2R)-2-(chloromethyl)cyclopentyl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 23248440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).