N-[2,4-difluoro-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]phenyl]propane-2-sulfonamide

C17H17F2N5O3S — CID 57406317

IUPACN-[2,4-difluoro-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]phenyl]propane-2-sulfonamide
SMILESCOc1cncc(-c2cn(-c3c(F)ccc(NS(=O)(=O)C(C)C)c3F)nn2)c1
InChIInChI=1S/C17H17F2N5O3S/c1-10(2)28(25,26)22-14-5-4-13(18)17(16(14)19)24-9-15(21-23-24)11-6-12(27-3)8-20-7-11/h4-10,22H,1-3H3
InChIKeyMXYMFXSHEUEGOW-UHFFFAOYSA-N
MW409.42 g/mol
LogP2.77
Rot. Bonds6

About N-[2,4-difluoro-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]phenyl]propane-2-sulfonamide

N-[2,4-difluoro-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]phenyl]propane-2-sulfonamide (PubChem CID 57406317) has the molecular formula C17H17F2N5O3S and a molecular weight of 409.42 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]phenyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]phenyl]propane-2-sulfonamide
PubChem CID57406317
Molecular FormulaC17H17F2N5O3S
Molecular Weight409.42 g/mol
Exact Mass409.10
IUPAC NameN-[2,4-difluoro-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]phenyl]propane-2-sulfonamide
SMILESCOc1cncc(-c2cn(-c3c(F)ccc(NS(=O)(=O)C(C)C)c3F)nn2)c1
InChIInChI=1S/C17H17F2N5O3S/c1-10(2)28(25,26)22-14-5-4-13(18)17(16(14)19)24-9-15(21-23-24)11-6-12(27-3)8-20-7-11/h4-10,22H,1-3H3
InChIKeyMXYMFXSHEUEGOW-UHFFFAOYSA-N
XLogP2.77
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]phenyl]propane-2-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]phenyl]propane-2-sulfonamide (CID 57406317) is N-[2,4-difluoro-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]phenyl]propane-2-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]phenyl]propane-2-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]phenyl]propane-2-sulfonamide is COc1cncc(-c2cn(-c3c(F)ccc(NS(=O)(=O)C(C)C)c3F)nn2)c1.
What is the InChIKey of N-[2,4-difluoro-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]phenyl]propane-2-sulfonamide?
The InChIKey is MXYMFXSHEUEGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N5O3S/c1-10(2)28(25,26)22-14-5-4-13(18)17(16(14)19)24-9-15(21-23-24)11-6-12(27-3)8-20-7-11/h4-10,22H,1-3H3.
What are the key properties of N-[2,4-difluoro-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]phenyl]propane-2-sulfonamide?
N-[2,4-difluoro-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]phenyl]propane-2-sulfonamide has a molecular weight of 409.42 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 57406317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).