N-(1-chloro-3-phenylpropan-2-yl)-2-methoxyethanesulfonamide

C12H18ClNO3S — CID 65030566

IUPACN-(1-chloro-3-phenylpropan-2-yl)-2-methoxyethanesulfonamide
SMILESCOCCS(=O)(=O)NC(CCl)Cc1ccccc1
InChIInChI=1S/C12H18ClNO3S/c1-17-7-8-18(15,16)14-12(10-13)9-11-5-3-2-4-6-11/h2-6,12,14H,7-10H2,1H3
InChIKeyHCCOFQOHIBRGGF-UHFFFAOYSA-N
MW291.80 g/mol
LogP1.40
Rot. Bonds8

About N-(1-chloro-3-phenylpropan-2-yl)-2-methoxyethanesulfonamide

N-(1-chloro-3-phenylpropan-2-yl)-2-methoxyethanesulfonamide (PubChem CID 65030566) has the molecular formula C12H18ClNO3S and a molecular weight of 291.80 g/mol. Its IUPAC name is N-(1-chloro-3-phenylpropan-2-yl)-2-methoxyethanesulfonamide.

Molecular Properties

Compound NameN-(1-chloro-3-phenylpropan-2-yl)-2-methoxyethanesulfonamide
PubChem CID65030566
Molecular FormulaC12H18ClNO3S
Molecular Weight291.80 g/mol
Exact Mass291.07
IUPAC NameN-(1-chloro-3-phenylpropan-2-yl)-2-methoxyethanesulfonamide
SMILESCOCCS(=O)(=O)NC(CCl)Cc1ccccc1
InChIInChI=1S/C12H18ClNO3S/c1-17-7-8-18(15,16)14-12(10-13)9-11-5-3-2-4-6-11/h2-6,12,14H,7-10H2,1H3
InChIKeyHCCOFQOHIBRGGF-UHFFFAOYSA-N
XLogP1.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-chloro-3-phenylpropan-2-yl)-3-methoxypropane-1-sulfonamide
CID 65031129
N-(1-chloro-3-phenylpropan-2-yl)-2-propan-2-yloxyethanesulfonamide
CID 79601129
N-(1-chloro-3-phenylpropan-2-yl)ethanesulfonamide
CID 65030823
2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid
CID 55009884
N-(1-chloro-4-methylpentan-2-yl)-2-methoxyethanesulfonamide
CID 65030939
N-[(2R)-1-chloro-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 102467096
2-methoxy-N-(1-phenylethyl)ethanesulfonamide
CID 71683981
2-methoxy-N-phenylmethoxyethanesulfonamide
CID 64973771
3-cyano-N-[(2R)-1-phenylbutan-2-yl]propane-1-sulfonamide
CID 95621949
[2-(chloromethyl)-4-methoxybutyl]benzene
CID 66034058
methyl (3R)-3-(3-methylsulfonylpropylsulfonylamino)-4-phenylbutanoate
CID 96527775
N-(1-chloropropan-2-yl)-2-phenylethanesulfonamide
CID 80688482

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-phenylpropan-2-yl)-2-methoxyethanesulfonamide?
The IUPAC name of N-(1-chloro-3-phenylpropan-2-yl)-2-methoxyethanesulfonamide (CID 65030566) is N-(1-chloro-3-phenylpropan-2-yl)-2-methoxyethanesulfonamide.
What is the SMILES notation for N-(1-chloro-3-phenylpropan-2-yl)-2-methoxyethanesulfonamide?
The canonical SMILES for N-(1-chloro-3-phenylpropan-2-yl)-2-methoxyethanesulfonamide is COCCS(=O)(=O)NC(CCl)Cc1ccccc1.
What is the InChIKey of N-(1-chloro-3-phenylpropan-2-yl)-2-methoxyethanesulfonamide?
The InChIKey is HCCOFQOHIBRGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO3S/c1-17-7-8-18(15,16)14-12(10-13)9-11-5-3-2-4-6-11/h2-6,12,14H,7-10H2,1H3.
What are the key properties of N-(1-chloro-3-phenylpropan-2-yl)-2-methoxyethanesulfonamide?
N-(1-chloro-3-phenylpropan-2-yl)-2-methoxyethanesulfonamide has a molecular weight of 291.80 g/mol, XLogP of 1.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-phenylpropan-2-yl)-2-methoxyethanesulfonamide is sourced from PubChem (CID 65030566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).