4-methyl-N-[(3R)-4-methyl-1-oxopentan-3-yl]benzenesulfonamide

C13H19NO3S — CID 44574980

IUPAC4-methyl-N-[(3R)-4-methyl-1-oxopentan-3-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](CC=O)C(C)C)cc1
InChIInChI=1S/C13H19NO3S/c1-10(2)13(8-9-15)14-18(16,17)12-6-4-11(3)5-7-12/h4-7,9-10,13-14H,8H2,1-3H3/t13-/m1/s1
InChIKeyDJWMKMIKANFYTO-CYBMUJFWSA-N
MW269.37 g/mol
LogP1.89
Rot. Bonds6

About 4-methyl-N-[(3R)-4-methyl-1-oxopentan-3-yl]benzenesulfonamide

4-methyl-N-[(3R)-4-methyl-1-oxopentan-3-yl]benzenesulfonamide (PubChem CID 44574980) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-methyl-N-[(3R)-4-methyl-1-oxopentan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(3R)-4-methyl-1-oxopentan-3-yl]benzenesulfonamide
PubChem CID44574980
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name4-methyl-N-[(3R)-4-methyl-1-oxopentan-3-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](CC=O)C(C)C)cc1
InChIInChI=1S/C13H19NO3S/c1-10(2)13(8-9-15)14-18(16,17)12-6-4-11(3)5-7-12/h4-7,9-10,13-14H,8H2,1-3H3/t13-/m1/s1
InChIKeyDJWMKMIKANFYTO-CYBMUJFWSA-N
XLogP1.89
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(3R)-4-methyl-1-oxopentan-3-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(3R)-4-methyl-1-oxopentan-3-yl]benzenesulfonamide (CID 44574980) is 4-methyl-N-[(3R)-4-methyl-1-oxopentan-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(3R)-4-methyl-1-oxopentan-3-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(3R)-4-methyl-1-oxopentan-3-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H](CC=O)C(C)C)cc1.
What is the InChIKey of 4-methyl-N-[(3R)-4-methyl-1-oxopentan-3-yl]benzenesulfonamide?
The InChIKey is DJWMKMIKANFYTO-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-10(2)13(8-9-15)14-18(16,17)12-6-4-11(3)5-7-12/h4-7,9-10,13-14H,8H2,1-3H3/t13-/m1/s1.
What are the key properties of 4-methyl-N-[(3R)-4-methyl-1-oxopentan-3-yl]benzenesulfonamide?
4-methyl-N-[(3R)-4-methyl-1-oxopentan-3-yl]benzenesulfonamide has a molecular weight of 269.37 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(3R)-4-methyl-1-oxopentan-3-yl]benzenesulfonamide is sourced from PubChem (CID 44574980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).