N-[(2R)-1-hydroxypropan-2-yl]-N-methyl-4-pentylperoxybenzenesulfonamide

C15H25NO5S — CID 87974894

IUPACN-[(2R)-1-hydroxypropan-2-yl]-N-methyl-4-pentylperoxybenzenesulfonamide
SMILESCCCCCOOc1ccc(S(=O)(=O)N(C)[C@H](C)CO)cc1
InChIInChI=1S/C15H25NO5S/c1-4-5-6-11-20-21-14-7-9-15(10-8-14)22(18,19)16(3)13(2)12-17/h7-10,13,17H,4-6,11-12H2,1-3H3/t13-/m1/s1
InChIKeyVXJVKNJFKUITNG-CYBMUJFWSA-N
MW331.43 g/mol
LogP2.19
Rot. Bonds10

About N-[(2R)-1-hydroxypropan-2-yl]-N-methyl-4-pentylperoxybenzenesulfonamide

N-[(2R)-1-hydroxypropan-2-yl]-N-methyl-4-pentylperoxybenzenesulfonamide (PubChem CID 87974894) has the molecular formula C15H25NO5S and a molecular weight of 331.43 g/mol. Its IUPAC name is N-[(2R)-1-hydroxypropan-2-yl]-N-methyl-4-pentylperoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-1-hydroxypropan-2-yl]-N-methyl-4-pentylperoxybenzenesulfonamide
PubChem CID87974894
Molecular FormulaC15H25NO5S
Molecular Weight331.43 g/mol
Exact Mass331.15
IUPAC NameN-[(2R)-1-hydroxypropan-2-yl]-N-methyl-4-pentylperoxybenzenesulfonamide
SMILESCCCCCOOc1ccc(S(=O)(=O)N(C)[C@H](C)CO)cc1
InChIInChI=1S/C15H25NO5S/c1-4-5-6-11-20-21-14-7-9-15(10-8-14)22(18,19)16(3)13(2)12-17/h7-10,13,17H,4-6,11-12H2,1-3H3/t13-/m1/s1
InChIKeyVXJVKNJFKUITNG-CYBMUJFWSA-N
XLogP2.19
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

4-nonylperoxybenzenesulfonic acid
CID 57238402
3-[4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]phenoxy]propanoic acid
CID 104551520
4-but-2-ynoxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide
CID 18357026
N-[(2S)-1-hydroxypropan-2-yl]-N-methyl-4-(2-methylpropyl)benzenesulfonamide
CID 97083157
N-(1-hydroxypropan-2-yl)-N-methyl-4-(methylaminomethyl)benzenesulfonamide
CID 104552576
N-methyl-4-propoxy-N-(1-sulfanylpropan-2-yl)benzenesulfonamide
CID 22711658
N-methyl-4-propoxy-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide
CID 59983813
N-(1-aminopropan-2-yl)-4-ethoxy-N-methylbenzenesulfonamide
CID 119982843
3-amino-4-hydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide
CID 104550970
4-(3-chloropropoxy)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988224
4-amino-N-(1-hydroxypropan-2-yl)-3-methoxy-N-methylbenzenesulfonamide
CID 104551002
3-chloro-4-(difluoromethoxy)-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide
CID 115776409

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxypropan-2-yl]-N-methyl-4-pentylperoxybenzenesulfonamide?
The IUPAC name of N-[(2R)-1-hydroxypropan-2-yl]-N-methyl-4-pentylperoxybenzenesulfonamide (CID 87974894) is N-[(2R)-1-hydroxypropan-2-yl]-N-methyl-4-pentylperoxybenzenesulfonamide.
What is the SMILES notation for N-[(2R)-1-hydroxypropan-2-yl]-N-methyl-4-pentylperoxybenzenesulfonamide?
The canonical SMILES for N-[(2R)-1-hydroxypropan-2-yl]-N-methyl-4-pentylperoxybenzenesulfonamide is CCCCCOOc1ccc(S(=O)(=O)N(C)[C@H](C)CO)cc1.
What is the InChIKey of N-[(2R)-1-hydroxypropan-2-yl]-N-methyl-4-pentylperoxybenzenesulfonamide?
The InChIKey is VXJVKNJFKUITNG-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H25NO5S/c1-4-5-6-11-20-21-14-7-9-15(10-8-14)22(18,19)16(3)13(2)12-17/h7-10,13,17H,4-6,11-12H2,1-3H3/t13-/m1/s1.
What are the key properties of N-[(2R)-1-hydroxypropan-2-yl]-N-methyl-4-pentylperoxybenzenesulfonamide?
N-[(2R)-1-hydroxypropan-2-yl]-N-methyl-4-pentylperoxybenzenesulfonamide has a molecular weight of 331.43 g/mol, XLogP of 2.19, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-hydroxypropan-2-yl]-N-methyl-4-pentylperoxybenzenesulfonamide is sourced from PubChem (CID 87974894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).