N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide

C21H21F3N4O5S — CID 55855271

IUPACN-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide
SMILESCn1ccnc1COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C21H21F3N4O5S/c1-28-13-12-25-19(28)14-32-16-4-2-15(3-5-16)27-20(29)10-11-26-34(30,31)18-8-6-17(7-9-18)33-21(22,23)24/h2-9,12-13,26H,10-11,14H2,1H3,(H,27,29)
InChIKeyVDRXBCAQRPYTBZ-UHFFFAOYSA-N
MW498.48 g/mol
LogP3.20
Rot. Bonds10

About N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide

N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide (PubChem CID 55855271) has the molecular formula C21H21F3N4O5S and a molecular weight of 498.48 g/mol. Its IUPAC name is N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide.

Molecular Properties

Compound NameN-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide
PubChem CID55855271
Molecular FormulaC21H21F3N4O5S
Molecular Weight498.48 g/mol
Exact Mass498.12
IUPAC NameN-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide
SMILESCn1ccnc1COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C21H21F3N4O5S/c1-28-13-12-25-19(28)14-32-16-4-2-15(3-5-16)27-20(29)10-11-26-34(30,31)18-8-6-17(7-9-18)33-21(22,23)24/h2-9,12-13,26H,10-11,14H2,1H3,(H,27,29)
InChIKeyVDRXBCAQRPYTBZ-UHFFFAOYSA-N
XLogP3.20
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.48
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide?
The IUPAC name of N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide (CID 55855271) is N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide.
What is the SMILES notation for N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide?
The canonical SMILES for N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide is Cn1ccnc1COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide?
The InChIKey is VDRXBCAQRPYTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O5S/c1-28-13-12-25-19(28)14-32-16-4-2-15(3-5-16)27-20(29)10-11-26-34(30,31)18-8-6-17(7-9-18)33-21(22,23)24/h2-9,12-13,26H,10-11,14H2,1H3,(H,27,29).
What are the key properties of N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide?
N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide has a molecular weight of 498.48 g/mol, XLogP of 3.20, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide is sourced from PubChem (CID 55855271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).