N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-2-methoxy-4,5-dimethylbenzenesulfonamide

C16H27NO4S — CID 95984680

IUPACN-[(3S)-3-hydroxy-4,4-dimethylpentyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)NCC[C@H](O)C(C)(C)C
InChIInChI=1S/C16H27NO4S/c1-11-9-13(21-6)14(10-12(11)2)22(19,20)17-8-7-15(18)16(3,4)5/h9-10,15,17-18H,7-8H2,1-6H3/t15-/m0/s1
InChIKeyXDRHPMYYRXTJJE-HNNXBMFYSA-N
MW329.46 g/mol
LogP2.39
Rot. Bonds6

About N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-2-methoxy-4,5-dimethylbenzenesulfonamide

N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-2-methoxy-4,5-dimethylbenzenesulfonamide (PubChem CID 95984680) has the molecular formula C16H27NO4S and a molecular weight of 329.46 g/mol. Its IUPAC name is N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-2-methoxy-4,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-3-hydroxy-4,4-dimethylpentyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
PubChem CID95984680
Molecular FormulaC16H27NO4S
Molecular Weight329.46 g/mol
Exact Mass329.17
IUPAC NameN-[(3S)-3-hydroxy-4,4-dimethylpentyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)NCC[C@H](O)C(C)(C)C
InChIInChI=1S/C16H27NO4S/c1-11-9-13(21-6)14(10-12(11)2)22(19,20)17-8-7-15(18)16(3,4)5/h9-10,15,17-18H,7-8H2,1-6H3/t15-/m0/s1
InChIKeyXDRHPMYYRXTJJE-HNNXBMFYSA-N
XLogP2.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.46
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1-cyclohexen-1-yl)ethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 967893
5-tert-butyl-2-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 2967885
N-cyclopentyl-4,5-dimethyl-2-(pentyloxy)benzene-1-sulfonamide
CID 39116409
Ethyl{[2-methoxy-4-methyl-5-(methylethyl)phenyl]sulfonyl}amine
CID 20105566
2-methoxy-4,5-dimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
CID 56764234
N-(3-hydroxy-3-phenylpropyl)-2-methoxy-5-methylbenzenesulfonamide
CID 60182091
(R)-2-(2-methoxy-4,5-xylylsulfonylamino)-1-[p-(trifluoromethyl)phenyl]-1-ethanol
CID 95368275
N-(2-hydroxy-2-(4-(trifluoromethyl)phenyl)ethyl)-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 56765488
2-methoxy-N-(2-methoxyethyl)-4,5-dimethylbenzenesulfonamide
CID 1587716
N-cyclopentyl-5-isopropyl-2-methoxy-4-methylbenzenesulfonamide
CID 15943943
5-tert-butyl-N-cyclopentyl-2-methoxybenzenesulfonamide
CID 15943948
2-ethoxy-5-isopropyl-4-methyl-N-(tetrahydro-2-furanylmethyl)benzenesulfonamide
CID 15944062

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-2-methoxy-4,5-dimethylbenzenesulfonamide (CID 95984680) is N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-2-methoxy-4,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-2-methoxy-4,5-dimethylbenzenesulfonamide is COc1cc(C)c(C)cc1S(=O)(=O)NCC[C@H](O)C(C)(C)C.
What is the InChIKey of N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
The InChIKey is XDRHPMYYRXTJJE-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H27NO4S/c1-11-9-13(21-6)14(10-12(11)2)22(19,20)17-8-7-15(18)16(3,4)5/h9-10,15,17-18H,7-8H2,1-6H3/t15-/m0/s1.
What are the key properties of N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-2-methoxy-4,5-dimethylbenzenesulfonamide has a molecular weight of 329.46 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-2-methoxy-4,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 95984680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).