N-(1-chloro-3-phenylpropan-2-yl)-2-propan-2-yloxyethanesulfonamide

C14H22ClNO3S — CID 79601129

IUPACN-(1-chloro-3-phenylpropan-2-yl)-2-propan-2-yloxyethanesulfonamide
SMILESCC(C)OCCS(=O)(=O)NC(CCl)Cc1ccccc1
InChIInChI=1S/C14H22ClNO3S/c1-12(2)19-8-9-20(17,18)16-14(11-15)10-13-6-4-3-5-7-13/h3-7,12,14,16H,8-11H2,1-2H3
InChIKeyDRNFBIWLCCERRW-UHFFFAOYSA-N
MW319.85 g/mol
LogP2.18
Rot. Bonds9

About N-(1-chloro-3-phenylpropan-2-yl)-2-propan-2-yloxyethanesulfonamide

N-(1-chloro-3-phenylpropan-2-yl)-2-propan-2-yloxyethanesulfonamide (PubChem CID 79601129) has the molecular formula C14H22ClNO3S and a molecular weight of 319.85 g/mol. Its IUPAC name is N-(1-chloro-3-phenylpropan-2-yl)-2-propan-2-yloxyethanesulfonamide.

Molecular Properties

Compound NameN-(1-chloro-3-phenylpropan-2-yl)-2-propan-2-yloxyethanesulfonamide
PubChem CID79601129
Molecular FormulaC14H22ClNO3S
Molecular Weight319.85 g/mol
Exact Mass319.10
IUPAC NameN-(1-chloro-3-phenylpropan-2-yl)-2-propan-2-yloxyethanesulfonamide
SMILESCC(C)OCCS(=O)(=O)NC(CCl)Cc1ccccc1
InChIInChI=1S/C14H22ClNO3S/c1-12(2)19-8-9-20(17,18)16-14(11-15)10-13-6-4-3-5-7-13/h3-7,12,14,16H,8-11H2,1-2H3
InChIKeyDRNFBIWLCCERRW-UHFFFAOYSA-N
XLogP2.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.85
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-phenylpropan-2-yl)-2-propan-2-yloxyethanesulfonamide?
The IUPAC name of N-(1-chloro-3-phenylpropan-2-yl)-2-propan-2-yloxyethanesulfonamide (CID 79601129) is N-(1-chloro-3-phenylpropan-2-yl)-2-propan-2-yloxyethanesulfonamide.
What is the SMILES notation for N-(1-chloro-3-phenylpropan-2-yl)-2-propan-2-yloxyethanesulfonamide?
The canonical SMILES for N-(1-chloro-3-phenylpropan-2-yl)-2-propan-2-yloxyethanesulfonamide is CC(C)OCCS(=O)(=O)NC(CCl)Cc1ccccc1.
What is the InChIKey of N-(1-chloro-3-phenylpropan-2-yl)-2-propan-2-yloxyethanesulfonamide?
The InChIKey is DRNFBIWLCCERRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO3S/c1-12(2)19-8-9-20(17,18)16-14(11-15)10-13-6-4-3-5-7-13/h3-7,12,14,16H,8-11H2,1-2H3.
What are the key properties of N-(1-chloro-3-phenylpropan-2-yl)-2-propan-2-yloxyethanesulfonamide?
N-(1-chloro-3-phenylpropan-2-yl)-2-propan-2-yloxyethanesulfonamide has a molecular weight of 319.85 g/mol, XLogP of 2.18, 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)-2-propan-2-yloxyethanesulfonamide is sourced from PubChem (CID 79601129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).