N-methyl-4-propoxy-N-(1-sulfanylpropan-2-yl)benzenesulfonamide

C13H21NO3S2 — CID 22711658

IUPACN-methyl-4-propoxy-N-(1-sulfanylpropan-2-yl)benzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)N(C)C(C)CS)cc1
InChIInChI=1S/C13H21NO3S2/c1-4-9-17-12-5-7-13(8-6-12)19(15,16)14(3)11(2)10-18/h5-8,11,18H,4,9-10H2,1-3H3
InChIKeyDZUXROMZASUJCO-UHFFFAOYSA-N
MW303.45 g/mol
LogP2.41
Rot. Bonds7

About N-methyl-4-propoxy-N-(1-sulfanylpropan-2-yl)benzenesulfonamide

N-methyl-4-propoxy-N-(1-sulfanylpropan-2-yl)benzenesulfonamide (PubChem CID 22711658) has the molecular formula C13H21NO3S2 and a molecular weight of 303.45 g/mol. Its IUPAC name is N-methyl-4-propoxy-N-(1-sulfanylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-propoxy-N-(1-sulfanylpropan-2-yl)benzenesulfonamide
PubChem CID22711658
Molecular FormulaC13H21NO3S2
Molecular Weight303.45 g/mol
Exact Mass303.10
IUPAC NameN-methyl-4-propoxy-N-(1-sulfanylpropan-2-yl)benzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)N(C)C(C)CS)cc1
InChIInChI=1S/C13H21NO3S2/c1-4-9-17-12-5-7-13(8-6-12)19(15,16)14(3)11(2)10-18/h5-8,11,18H,4,9-10H2,1-3H3
InChIKeyDZUXROMZASUJCO-UHFFFAOYSA-N
XLogP2.41
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-methyl-4-propoxy-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide
CID 59983813
3-[4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]phenoxy]propanoic acid
CID 104551520
4-(3-chloropropoxy)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988224
4-butoxy-N-prop-2-ynyl-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide
CID 59983819
N-(1-aminopropan-2-yl)-4-ethoxy-N-methylbenzenesulfonamide
CID 119982843
N-(2-hydroxy-2-methylpropyl)-N-methyl-4-propoxybenzenesulfonamide
CID 79386966
4-(4-propoxyphenoxy)benzenesulfonamide
CID 43342703
4-butoxy-N-(2-piperidin-1-ylethyl)-N-(1-sulfanylpropan-2-yl)benzenesulfonamide
CID 22711748
4-but-2-ynoxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide
CID 18357026
N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 60763176
2-(N-(4-methylphenyl)sulfonyl-4-propoxyanilino)propanoic acid
CID 50895151
N-[(2R)-1-hydroxypropan-2-yl]-N-methyl-4-pentylperoxybenzenesulfonamide
CID 87974894

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-propoxy-N-(1-sulfanylpropan-2-yl)benzenesulfonamide?
The IUPAC name of N-methyl-4-propoxy-N-(1-sulfanylpropan-2-yl)benzenesulfonamide (CID 22711658) is N-methyl-4-propoxy-N-(1-sulfanylpropan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-methyl-4-propoxy-N-(1-sulfanylpropan-2-yl)benzenesulfonamide?
The canonical SMILES for N-methyl-4-propoxy-N-(1-sulfanylpropan-2-yl)benzenesulfonamide is CCCOc1ccc(S(=O)(=O)N(C)C(C)CS)cc1.
What is the InChIKey of N-methyl-4-propoxy-N-(1-sulfanylpropan-2-yl)benzenesulfonamide?
The InChIKey is DZUXROMZASUJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S2/c1-4-9-17-12-5-7-13(8-6-12)19(15,16)14(3)11(2)10-18/h5-8,11,18H,4,9-10H2,1-3H3.
What are the key properties of N-methyl-4-propoxy-N-(1-sulfanylpropan-2-yl)benzenesulfonamide?
N-methyl-4-propoxy-N-(1-sulfanylpropan-2-yl)benzenesulfonamide has a molecular weight of 303.45 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-propoxy-N-(1-sulfanylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 22711658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).