N-[4-(2-aminopropan-2-ylsulfonyl)phenyl]-3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)aniline

C21H21F4N3O4S2 — CID 70236005

IUPACN-[4-(2-aminopropan-2-ylsulfonyl)phenyl]-3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)aniline
SMILESCC(C)(N)S(=O)(=O)c1ccc(N(Cc2cncs2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIInChI=1S/C21H21F4N3O4S2/c1-21(2,26)34(29,30)16-6-3-13(4-7-16)28(11-15-10-27-12-33-15)14-5-8-17(31-19(22)23)18(9-14)32-20(24)25/h3-10,12,19-20H,11,26H2,1-2H3
InChIKeySUTJHLQOWVNQRB-UHFFFAOYSA-N
MW519.54 g/mol
LogP5.15
Rot. Bonds10

About N-[4-(2-aminopropan-2-ylsulfonyl)phenyl]-3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)aniline

N-[4-(2-aminopropan-2-ylsulfonyl)phenyl]-3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)aniline (PubChem CID 70236005) has the molecular formula C21H21F4N3O4S2 and a molecular weight of 519.54 g/mol. Its IUPAC name is N-[4-(2-aminopropan-2-ylsulfonyl)phenyl]-3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)aniline.

Molecular Properties

Compound NameN-[4-(2-aminopropan-2-ylsulfonyl)phenyl]-3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)aniline
PubChem CID70236005
Molecular FormulaC21H21F4N3O4S2
Molecular Weight519.54 g/mol
Exact Mass519.09
IUPAC NameN-[4-(2-aminopropan-2-ylsulfonyl)phenyl]-3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)aniline
SMILESCC(C)(N)S(=O)(=O)c1ccc(N(Cc2cncs2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIInChI=1S/C21H21F4N3O4S2/c1-21(2,26)34(29,30)16-6-3-13(4-7-16)28(11-15-10-27-12-33-15)14-5-8-17(31-19(22)23)18(9-14)32-20(24)25/h3-10,12,19-20H,11,26H2,1-2H3
InChIKeySUTJHLQOWVNQRB-UHFFFAOYSA-N
XLogP5.15
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.54
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-aminopropan-2-ylsulfonyl)phenyl]-3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)aniline?
The IUPAC name of N-[4-(2-aminopropan-2-ylsulfonyl)phenyl]-3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)aniline (CID 70236005) is N-[4-(2-aminopropan-2-ylsulfonyl)phenyl]-3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)aniline.
What is the SMILES notation for N-[4-(2-aminopropan-2-ylsulfonyl)phenyl]-3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)aniline?
The canonical SMILES for N-[4-(2-aminopropan-2-ylsulfonyl)phenyl]-3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)aniline is CC(C)(N)S(=O)(=O)c1ccc(N(Cc2cncs2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1.
What is the InChIKey of N-[4-(2-aminopropan-2-ylsulfonyl)phenyl]-3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)aniline?
The InChIKey is SUTJHLQOWVNQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N3O4S2/c1-21(2,26)34(29,30)16-6-3-13(4-7-16)28(11-15-10-27-12-33-15)14-5-8-17(31-19(22)23)18(9-14)32-20(24)25/h3-10,12,19-20H,11,26H2,1-2H3.
What are the key properties of N-[4-(2-aminopropan-2-ylsulfonyl)phenyl]-3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)aniline?
N-[4-(2-aminopropan-2-ylsulfonyl)phenyl]-3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)aniline has a molecular weight of 519.54 g/mol, XLogP of 5.15, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-aminopropan-2-ylsulfonyl)phenyl]-3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)aniline is sourced from PubChem (CID 70236005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).