N-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]-2-chloroacetamide

C16H15ClN2O5S — CID 57405335

IUPACN-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]-2-chloroacetamide
SMILESO=C(CCl)Nc1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H15ClN2O5S/c17-8-16(20)19-12-2-1-3-13(7-12)25(21,22)18-9-11-4-5-14-15(6-11)24-10-23-14/h1-7,18H,8-10H2,(H,19,20)
InChIKeyKAXQRPDHEQQYMX-UHFFFAOYSA-N
MW382.83 g/mol
LogP2.07
Rot. Bonds6

About N-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]-2-chloroacetamide

N-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]-2-chloroacetamide (PubChem CID 57405335) has the molecular formula C16H15ClN2O5S and a molecular weight of 382.83 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]-2-chloroacetamide
PubChem CID57405335
Molecular FormulaC16H15ClN2O5S
Molecular Weight382.83 g/mol
Exact Mass382.04
IUPAC NameN-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]-2-chloroacetamide
SMILESO=C(CCl)Nc1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H15ClN2O5S/c17-8-16(20)19-12-2-1-3-13(7-12)25(21,22)18-9-11-4-5-14-15(6-11)24-10-23-14/h1-7,18H,8-10H2,(H,19,20)
InChIKeyKAXQRPDHEQQYMX-UHFFFAOYSA-N
XLogP2.07
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.83
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]-2-bromoacetamide
CID 57405329
3-(1,3-benzodioxol-5-yl)-N-[3-(cyclopropylsulfamoyl)phenyl]propanamide
CID 24582409
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
CID 825686
3-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzenesulfonamide
CID 57405504
N-(3-acetamidophenyl)-2-(1,3-benzodioxol-5-ylsulfonylamino)acetamide
CID 112999713
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-prop-2-enylbenzamide
CID 31529071
3-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 110606353
N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
2-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)acetamide
CID 40805167
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
CID 1442161
N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide
CID 171432418
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-(2-pyridin-3-ylethyl)benzamide
CID 24661271

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]-2-chloroacetamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]-2-chloroacetamide (CID 57405335) is N-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]-2-chloroacetamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]-2-chloroacetamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]-2-chloroacetamide is O=C(CCl)Nc1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]-2-chloroacetamide?
The InChIKey is KAXQRPDHEQQYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O5S/c17-8-16(20)19-12-2-1-3-13(7-12)25(21,22)18-9-11-4-5-14-15(6-11)24-10-23-14/h1-7,18H,8-10H2,(H,19,20).
What are the key properties of N-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]-2-chloroacetamide?
N-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]-2-chloroacetamide has a molecular weight of 382.83 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]-2-chloroacetamide is sourced from PubChem (CID 57405335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).