N-(1,3-benzodioxol-4-ylmethyl)-4-(difluoromethylsulfonyl)aniline

C15H13F2NO4S — CID 75361436

IUPACN-(1,3-benzodioxol-4-ylmethyl)-4-(difluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccc(NCc2cccc3c2OCO3)cc1)C(F)F
InChIInChI=1S/C15H13F2NO4S/c16-15(17)23(19,20)12-6-4-11(5-7-12)18-8-10-2-1-3-13-14(10)22-9-21-13/h1-7,15,18H,8-9H2
InChIKeyYCKXAJUADHXQCY-UHFFFAOYSA-N
MW341.34 g/mol
LogP3.02
Rot. Bonds5

About N-(1,3-benzodioxol-4-ylmethyl)-4-(difluoromethylsulfonyl)aniline

N-(1,3-benzodioxol-4-ylmethyl)-4-(difluoromethylsulfonyl)aniline (PubChem CID 75361436) has the molecular formula C15H13F2NO4S and a molecular weight of 341.34 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-4-(difluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-4-(difluoromethylsulfonyl)aniline
PubChem CID75361436
Molecular FormulaC15H13F2NO4S
Molecular Weight341.34 g/mol
Exact Mass341.05
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-4-(difluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccc(NCc2cccc3c2OCO3)cc1)C(F)F
InChIInChI=1S/C15H13F2NO4S/c16-15(17)23(19,20)12-6-4-11(5-7-12)18-8-10-2-1-3-13-14(10)22-9-21-13/h1-7,15,18H,8-9H2
InChIKeyYCKXAJUADHXQCY-UHFFFAOYSA-N
XLogP3.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-4-(difluoromethylsulfonyl)aniline?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-4-(difluoromethylsulfonyl)aniline (CID 75361436) is N-(1,3-benzodioxol-4-ylmethyl)-4-(difluoromethylsulfonyl)aniline.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-4-(difluoromethylsulfonyl)aniline?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-4-(difluoromethylsulfonyl)aniline is O=S(=O)(c1ccc(NCc2cccc3c2OCO3)cc1)C(F)F.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-4-(difluoromethylsulfonyl)aniline?
The InChIKey is YCKXAJUADHXQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO4S/c16-15(17)23(19,20)12-6-4-11(5-7-12)18-8-10-2-1-3-13-14(10)22-9-21-13/h1-7,15,18H,8-9H2.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-4-(difluoromethylsulfonyl)aniline?
N-(1,3-benzodioxol-4-ylmethyl)-4-(difluoromethylsulfonyl)aniline has a molecular weight of 341.34 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-4-(difluoromethylsulfonyl)aniline is sourced from PubChem (CID 75361436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).