N-(1-chloro-3-methylpentan-3-yl)-2-phenylethanesulfonamide

C14H22ClNO2S — CID 106170107

IUPACN-(1-chloro-3-methylpentan-3-yl)-2-phenylethanesulfonamide
SMILESCCC(C)(CCCl)NS(=O)(=O)CCc1ccccc1
InChIInChI=1S/C14H22ClNO2S/c1-3-14(2,10-11-15)16-19(17,18)12-9-13-7-5-4-6-8-13/h4-8,16H,3,9-12H2,1-2H3
InChIKeyVRTAEWKAEDQFSQ-UHFFFAOYSA-N
MW303.85 g/mol
LogP2.95
Rot. Bonds8

About N-(1-chloro-3-methylpentan-3-yl)-2-phenylethanesulfonamide

N-(1-chloro-3-methylpentan-3-yl)-2-phenylethanesulfonamide (PubChem CID 106170107) has the molecular formula C14H22ClNO2S and a molecular weight of 303.85 g/mol. Its IUPAC name is N-(1-chloro-3-methylpentan-3-yl)-2-phenylethanesulfonamide.

Molecular Properties

Compound NameN-(1-chloro-3-methylpentan-3-yl)-2-phenylethanesulfonamide
PubChem CID106170107
Molecular FormulaC14H22ClNO2S
Molecular Weight303.85 g/mol
Exact Mass303.11
IUPAC NameN-(1-chloro-3-methylpentan-3-yl)-2-phenylethanesulfonamide
SMILESCCC(C)(CCCl)NS(=O)(=O)CCc1ccccc1
InChIInChI=1S/C14H22ClNO2S/c1-3-14(2,10-11-15)16-19(17,18)12-9-13-7-5-4-6-8-13/h4-8,16H,3,9-12H2,1-2H3
InChIKeyVRTAEWKAEDQFSQ-UHFFFAOYSA-N
XLogP2.95
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.85
LogP ≤ 52.95
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

2-methyl-2-(2-phenylethylsulfonylamino)pentanoic acid
CID 43619222
N-(1-amino-2-methylpropan-2-yl)-2-phenylethanesulfonamide
CID 63194224
2-ethyl-2-(2-phenylethylsulfonylamino)butanethioamide
CID 80686540
N-(1-amino-2,4-dimethylpentan-2-yl)-2-phenylethanesulfonamide
CID 115310011
N-benzyl-1-chloro-3-methylpentan-3-amine
CID 106167062
N-(2-cyanopropan-2-yl)-2-phenylethanesulfonamide
CID 79017328
N-(3-chloro-2,2-dimethylpropyl)-2-phenylethanesulfonamide
CID 113295116
N-(1-chloropropan-2-yl)-2-phenylethanesulfonamide
CID 80688482
3,3,3-trifluoro-2-methyl-2-(2-phenylethylsulfonylamino)propanoic acid
CID 79790456
N-[(2-methylpropan-2-yl)oxy]-2-phenylethanesulfonamide
CID 82723208
2-hydroxy-N-(2-methyl-4-phenylbutan-2-yl)ethanesulfonamide
CID 113472600
N-[2-(2-chloroethyl)pentyl]-2-phenylethanesulfonamide
CID 106118299

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methylpentan-3-yl)-2-phenylethanesulfonamide?
The IUPAC name of N-(1-chloro-3-methylpentan-3-yl)-2-phenylethanesulfonamide (CID 106170107) is N-(1-chloro-3-methylpentan-3-yl)-2-phenylethanesulfonamide.
What is the SMILES notation for N-(1-chloro-3-methylpentan-3-yl)-2-phenylethanesulfonamide?
The canonical SMILES for N-(1-chloro-3-methylpentan-3-yl)-2-phenylethanesulfonamide is CCC(C)(CCCl)NS(=O)(=O)CCc1ccccc1.
What is the InChIKey of N-(1-chloro-3-methylpentan-3-yl)-2-phenylethanesulfonamide?
The InChIKey is VRTAEWKAEDQFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO2S/c1-3-14(2,10-11-15)16-19(17,18)12-9-13-7-5-4-6-8-13/h4-8,16H,3,9-12H2,1-2H3.
What are the key properties of N-(1-chloro-3-methylpentan-3-yl)-2-phenylethanesulfonamide?
N-(1-chloro-3-methylpentan-3-yl)-2-phenylethanesulfonamide has a molecular weight of 303.85 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methylpentan-3-yl)-2-phenylethanesulfonamide is sourced from PubChem (CID 106170107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).