N-[(2S,3R)-2-chlorooxan-3-yl]-N,4-dimethylbenzenesulfonamide

C13H18ClNO3S — CID 122209577

IUPACN-[(2S,3R)-2-chlorooxan-3-yl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)[C@@H]2CCCO[C@H]2Cl)cc1
InChIInChI=1S/C13H18ClNO3S/c1-10-5-7-11(8-6-10)19(16,17)15(2)12-4-3-9-18-13(12)14/h5-8,12-13H,3-4,9H2,1-2H3/t12-,13-/m1/s1
InChIKeyLWRKBEJKVCYGQO-CHWSQXEVSA-N
MW303.81 g/mol
LogP2.36
Rot. Bonds3

About N-[(2S,3R)-2-chlorooxan-3-yl]-N,4-dimethylbenzenesulfonamide

N-[(2S,3R)-2-chlorooxan-3-yl]-N,4-dimethylbenzenesulfonamide (PubChem CID 122209577) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is N-[(2S,3R)-2-chlorooxan-3-yl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R)-2-chlorooxan-3-yl]-N,4-dimethylbenzenesulfonamide
PubChem CID122209577
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC NameN-[(2S,3R)-2-chlorooxan-3-yl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)[C@@H]2CCCO[C@H]2Cl)cc1
InChIInChI=1S/C13H18ClNO3S/c1-10-5-7-11(8-6-10)19(16,17)15(2)12-4-3-9-18-13(12)14/h5-8,12-13H,3-4,9H2,1-2H3/t12-,13-/m1/s1
InChIKeyLWRKBEJKVCYGQO-CHWSQXEVSA-N
XLogP2.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-N,4-dimethylbenzenesulfonamide
CID 110125865
N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N,4-dimethylbenzenesulfonamide
CID 129427794
N-[(3Z)-5-chlorocyclooct-3-en-1-yl]-N,4-dimethylbenzenesulfonamide
CID 122209576
N-(cyclohexylideneamino)-4-methyl-N-(oxolan-2-yl)benzenesulfonamide
CID 164668072
4-methylbenzenesulfonic acid;oxolan-2-ol
CID 71367864
(2-methyloxan-3-yl) 4-methylbenzenesulfonate
CID 162523624
N-(2-chlorocyclohexyl)-N,3,4-trimethylbenzenesulfonamide
CID 102638762
7-(4-methylphenyl)sulfonyl-2-oxa-7-azabicyclo[4.1.0]heptane
CID 101052943
3-(N-(4-methylphenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 112760521
2-[methyl-(4-methylphenyl)sulfonylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 126337837
N-[2-(dimethylamino)ethyl]-4-methyl-N-(oxan-4-yl)benzenesulfonamide
CID 90607179
N-(azepan-4-yl)-N,4-dimethylbenzenesulfonamide
CID 107173095

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-chlorooxan-3-yl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[(2S,3R)-2-chlorooxan-3-yl]-N,4-dimethylbenzenesulfonamide (CID 122209577) is N-[(2S,3R)-2-chlorooxan-3-yl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(2S,3R)-2-chlorooxan-3-yl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(2S,3R)-2-chlorooxan-3-yl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)[C@@H]2CCCO[C@H]2Cl)cc1.
What is the InChIKey of N-[(2S,3R)-2-chlorooxan-3-yl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is LWRKBEJKVCYGQO-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-10-5-7-11(8-6-10)19(16,17)15(2)12-4-3-9-18-13(12)14/h5-8,12-13H,3-4,9H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of N-[(2S,3R)-2-chlorooxan-3-yl]-N,4-dimethylbenzenesulfonamide?
N-[(2S,3R)-2-chlorooxan-3-yl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 303.81 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-chlorooxan-3-yl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 122209577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).