N-[(5-amino-2-chlorophenyl)methyl]-N-methyl-2-propan-2-yloxyethanesulfonamide

C13H21ClN2O3S — CID 79593838

IUPACN-[(5-amino-2-chlorophenyl)methyl]-N-methyl-2-propan-2-yloxyethanesulfonamide
SMILESCC(C)OCCS(=O)(=O)N(C)Cc1cc(N)ccc1Cl
InChIInChI=1S/C13H21ClN2O3S/c1-10(2)19-6-7-20(17,18)16(3)9-11-8-12(15)4-5-13(11)14/h4-5,8,10H,6-7,9,15H2,1-3H3
InChIKeyCXUQWBMVVLEEEJ-UHFFFAOYSA-N
MW320.84 g/mol
LogP2.11
Rot. Bonds7

About N-[(5-amino-2-chlorophenyl)methyl]-N-methyl-2-propan-2-yloxyethanesulfonamide

N-[(5-amino-2-chlorophenyl)methyl]-N-methyl-2-propan-2-yloxyethanesulfonamide (PubChem CID 79593838) has the molecular formula C13H21ClN2O3S and a molecular weight of 320.84 g/mol. Its IUPAC name is N-[(5-amino-2-chlorophenyl)methyl]-N-methyl-2-propan-2-yloxyethanesulfonamide.

Molecular Properties

Compound NameN-[(5-amino-2-chlorophenyl)methyl]-N-methyl-2-propan-2-yloxyethanesulfonamide
PubChem CID79593838
Molecular FormulaC13H21ClN2O3S
Molecular Weight320.84 g/mol
Exact Mass320.10
IUPAC NameN-[(5-amino-2-chlorophenyl)methyl]-N-methyl-2-propan-2-yloxyethanesulfonamide
SMILESCC(C)OCCS(=O)(=O)N(C)Cc1cc(N)ccc1Cl
InChIInChI=1S/C13H21ClN2O3S/c1-10(2)19-6-7-20(17,18)16(3)9-11-8-12(15)4-5-13(11)14/h4-5,8,10H,6-7,9,15H2,1-3H3
InChIKeyCXUQWBMVVLEEEJ-UHFFFAOYSA-N
XLogP2.11
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-amino-2-chlorophenyl)methyl]-N-methyl-2-propan-2-yloxyethanesulfonamide?
The IUPAC name of N-[(5-amino-2-chlorophenyl)methyl]-N-methyl-2-propan-2-yloxyethanesulfonamide (CID 79593838) is N-[(5-amino-2-chlorophenyl)methyl]-N-methyl-2-propan-2-yloxyethanesulfonamide.
What is the SMILES notation for N-[(5-amino-2-chlorophenyl)methyl]-N-methyl-2-propan-2-yloxyethanesulfonamide?
The canonical SMILES for N-[(5-amino-2-chlorophenyl)methyl]-N-methyl-2-propan-2-yloxyethanesulfonamide is CC(C)OCCS(=O)(=O)N(C)Cc1cc(N)ccc1Cl.
What is the InChIKey of N-[(5-amino-2-chlorophenyl)methyl]-N-methyl-2-propan-2-yloxyethanesulfonamide?
The InChIKey is CXUQWBMVVLEEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O3S/c1-10(2)19-6-7-20(17,18)16(3)9-11-8-12(15)4-5-13(11)14/h4-5,8,10H,6-7,9,15H2,1-3H3.
What are the key properties of N-[(5-amino-2-chlorophenyl)methyl]-N-methyl-2-propan-2-yloxyethanesulfonamide?
N-[(5-amino-2-chlorophenyl)methyl]-N-methyl-2-propan-2-yloxyethanesulfonamide has a molecular weight of 320.84 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-amino-2-chlorophenyl)methyl]-N-methyl-2-propan-2-yloxyethanesulfonamide is sourced from PubChem (CID 79593838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).