N-[[4-(chloromethyl)phenyl]methyl]-1,1-dioxothiane-4-sulfonamide

C13H18ClNO4S2 — CID 107234052

IUPACN-[[4-(chloromethyl)phenyl]methyl]-1,1-dioxothiane-4-sulfonamide
SMILESO=S1(=O)CCC(S(=O)(=O)NCc2ccc(CCl)cc2)CC1
InChIInChI=1S/C13H18ClNO4S2/c14-9-11-1-3-12(4-2-11)10-15-21(18,19)13-5-7-20(16,17)8-6-13/h1-4,13,15H,5-10H2
InChIKeyKCLAEAUJUFEBHC-UHFFFAOYSA-N
MW351.88 g/mol
LogP1.42
Rot. Bonds5

About N-[[4-(chloromethyl)phenyl]methyl]-1,1-dioxothiane-4-sulfonamide

N-[[4-(chloromethyl)phenyl]methyl]-1,1-dioxothiane-4-sulfonamide (PubChem CID 107234052) has the molecular formula C13H18ClNO4S2 and a molecular weight of 351.88 g/mol. Its IUPAC name is N-[[4-(chloromethyl)phenyl]methyl]-1,1-dioxothiane-4-sulfonamide.

Molecular Properties

Compound NameN-[[4-(chloromethyl)phenyl]methyl]-1,1-dioxothiane-4-sulfonamide
PubChem CID107234052
Molecular FormulaC13H18ClNO4S2
Molecular Weight351.88 g/mol
Exact Mass351.04
IUPAC NameN-[[4-(chloromethyl)phenyl]methyl]-1,1-dioxothiane-4-sulfonamide
SMILESO=S1(=O)CCC(S(=O)(=O)NCc2ccc(CCl)cc2)CC1
InChIInChI=1S/C13H18ClNO4S2/c14-9-11-1-3-12(4-2-11)10-15-21(18,19)13-5-7-20(16,17)8-6-13/h1-4,13,15H,5-10H2
InChIKeyKCLAEAUJUFEBHC-UHFFFAOYSA-N
XLogP1.42
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(chloromethyl)phenyl]methyl]cyclopropanesulfonamide
CID 107234005
N-[(4-aminophenyl)methyl]-1,1-dioxothiane-4-sulfonamide
CID 62085292
(3R)-N-benzyl-1,1-dioxothiolane-3-sulfonamide
CID 7068858
N-[(3-bromophenyl)methyl]-1,1-dioxothiane-4-sulfonamide
CID 62086018
N-[[2-(aminomethyl)phenyl]methyl]-1,1-dioxothiane-4-sulfonamide
CID 62950640
N-ethyl-1,1-dioxothiane-4-sulfonamide
CID 62086014
N-(6-chlorohexyl)-1,1-dioxothiane-4-sulfonamide
CID 107849074
N-[(4-chlorocyclohexyl)methyl]-1,1-dioxothiane-4-sulfonamide
CID 106136195
N-(2-bromoethyl)-1,1-dioxothiane-4-sulfonamide
CID 62084947
1,1-dioxo-N-(1H-pyrazol-5-ylmethyl)thiolane-3-sulfonamide
CID 61284724
1,1-dioxo-N-prop-2-enylthiane-4-sulfonamide
CID 62734059
N-(cyanomethyl)-1,1-dioxothiane-4-sulfonamide
CID 62084754

Frequently Asked Questions

What is the IUPAC name of N-[[4-(chloromethyl)phenyl]methyl]-1,1-dioxothiane-4-sulfonamide?
The IUPAC name of N-[[4-(chloromethyl)phenyl]methyl]-1,1-dioxothiane-4-sulfonamide (CID 107234052) is N-[[4-(chloromethyl)phenyl]methyl]-1,1-dioxothiane-4-sulfonamide.
What is the SMILES notation for N-[[4-(chloromethyl)phenyl]methyl]-1,1-dioxothiane-4-sulfonamide?
The canonical SMILES for N-[[4-(chloromethyl)phenyl]methyl]-1,1-dioxothiane-4-sulfonamide is O=S1(=O)CCC(S(=O)(=O)NCc2ccc(CCl)cc2)CC1.
What is the InChIKey of N-[[4-(chloromethyl)phenyl]methyl]-1,1-dioxothiane-4-sulfonamide?
The InChIKey is KCLAEAUJUFEBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S2/c14-9-11-1-3-12(4-2-11)10-15-21(18,19)13-5-7-20(16,17)8-6-13/h1-4,13,15H,5-10H2.
What are the key properties of N-[[4-(chloromethyl)phenyl]methyl]-1,1-dioxothiane-4-sulfonamide?
N-[[4-(chloromethyl)phenyl]methyl]-1,1-dioxothiane-4-sulfonamide has a molecular weight of 351.88 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(chloromethyl)phenyl]methyl]-1,1-dioxothiane-4-sulfonamide is sourced from PubChem (CID 107234052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).