N-(1-chloro-3-phenylpropan-2-yl)-3-methoxypropane-1-sulfonamide

C13H20ClNO3S — CID 65031129

IUPACN-(1-chloro-3-phenylpropan-2-yl)-3-methoxypropane-1-sulfonamide
SMILESCOCCCS(=O)(=O)NC(CCl)Cc1ccccc1
InChIInChI=1S/C13H20ClNO3S/c1-18-8-5-9-19(16,17)15-13(11-14)10-12-6-3-2-4-7-12/h2-4,6-7,13,15H,5,8-11H2,1H3
InChIKeySMMOFCJNGOEOGH-UHFFFAOYSA-N
MW305.83 g/mol
LogP1.79
Rot. Bonds9

About N-(1-chloro-3-phenylpropan-2-yl)-3-methoxypropane-1-sulfonamide

N-(1-chloro-3-phenylpropan-2-yl)-3-methoxypropane-1-sulfonamide (PubChem CID 65031129) has the molecular formula C13H20ClNO3S and a molecular weight of 305.83 g/mol. Its IUPAC name is N-(1-chloro-3-phenylpropan-2-yl)-3-methoxypropane-1-sulfonamide.

Molecular Properties

Compound NameN-(1-chloro-3-phenylpropan-2-yl)-3-methoxypropane-1-sulfonamide
PubChem CID65031129
Molecular FormulaC13H20ClNO3S
Molecular Weight305.83 g/mol
Exact Mass305.09
IUPAC NameN-(1-chloro-3-phenylpropan-2-yl)-3-methoxypropane-1-sulfonamide
SMILESCOCCCS(=O)(=O)NC(CCl)Cc1ccccc1
InChIInChI=1S/C13H20ClNO3S/c1-18-8-5-9-19(16,17)15-13(11-14)10-12-6-3-2-4-7-12/h2-4,6-7,13,15H,5,8-11H2,1H3
InChIKeySMMOFCJNGOEOGH-UHFFFAOYSA-N
XLogP1.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-chloro-3-phenylpropan-2-yl)-2-methoxyethanesulfonamide
CID 65030566
N-(1-chloro-3-phenylpropan-2-yl)-2-propan-2-yloxyethanesulfonamide
CID 79601129
N-(1-chloro-3-phenylpropan-2-yl)ethanesulfonamide
CID 65030823
3-cyano-N-[(2R)-1-phenylbutan-2-yl]propane-1-sulfonamide
CID 95621949
2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid
CID 55009884
methyl (3R)-3-(3-methylsulfonylpropylsulfonylamino)-4-phenylbutanoate
CID 96527775
N-(2-amino-1-phenylethyl)-3-methoxypropane-1-sulfonamide
CID 63290200
2-(3-methoxypropylsulfonyl)-3-phenylpropanoic acid
CID 54935646
N-[(2R)-1-chloro-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 102467096
methyl 2-(4-chlorobutylsulfonylamino)-3-phenylpropanoate
CID 116815015
N-(1-chloro-4-methylpentan-2-yl)-2-methoxyethanesulfonamide
CID 65030939
N-(3-methoxypropyl)-1-phenylbutan-2-amine
CID 79007280

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-phenylpropan-2-yl)-3-methoxypropane-1-sulfonamide?
The IUPAC name of N-(1-chloro-3-phenylpropan-2-yl)-3-methoxypropane-1-sulfonamide (CID 65031129) is N-(1-chloro-3-phenylpropan-2-yl)-3-methoxypropane-1-sulfonamide.
What is the SMILES notation for N-(1-chloro-3-phenylpropan-2-yl)-3-methoxypropane-1-sulfonamide?
The canonical SMILES for N-(1-chloro-3-phenylpropan-2-yl)-3-methoxypropane-1-sulfonamide is COCCCS(=O)(=O)NC(CCl)Cc1ccccc1.
What is the InChIKey of N-(1-chloro-3-phenylpropan-2-yl)-3-methoxypropane-1-sulfonamide?
The InChIKey is SMMOFCJNGOEOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3S/c1-18-8-5-9-19(16,17)15-13(11-14)10-12-6-3-2-4-7-12/h2-4,6-7,13,15H,5,8-11H2,1H3.
What are the key properties of N-(1-chloro-3-phenylpropan-2-yl)-3-methoxypropane-1-sulfonamide?
N-(1-chloro-3-phenylpropan-2-yl)-3-methoxypropane-1-sulfonamide has a molecular weight of 305.83 g/mol, XLogP of 1.79, 9 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)-3-methoxypropane-1-sulfonamide is sourced from PubChem (CID 65031129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).