N-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-3,4-difluorobenzamide

C26H34F2N6O3S — CID 67129877

IUPACN-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-3,4-difluorobenzamide
SMILESCCN(CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1n[nH]c(CNC(=O)c2ccc(F)c(F)c2)n1
InChIInChI=1S/C26H34F2N6O3S/c1-3-34(4-2)15-8-16-38(36,37)33-23(14-11-19-9-6-5-7-10-19)25-30-24(31-32-25)18-29-26(35)20-12-13-21(27)22(28)17-20/h5-7,9-10,12-13,17,23,33H,3-4,8,11,14-16,18H2,1-2H3,(H,29,35)(H,30,31,32)/t23-/m1/s1
InChIKeyWKQZYHPHCXFSHX-HSZRJFAPSA-N
MW548.66 g/mol
LogP3.34
Rot. Bonds15

About N-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-3,4-difluorobenzamide

N-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-3,4-difluorobenzamide (PubChem CID 67129877) has the molecular formula C26H34F2N6O3S and a molecular weight of 548.66 g/mol. Its IUPAC name is N-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-3,4-difluorobenzamide
PubChem CID67129877
Molecular FormulaC26H34F2N6O3S
Molecular Weight548.66 g/mol
Exact Mass548.24
IUPAC NameN-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-3,4-difluorobenzamide
SMILESCCN(CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1n[nH]c(CNC(=O)c2ccc(F)c(F)c2)n1
InChIInChI=1S/C26H34F2N6O3S/c1-3-34(4-2)15-8-16-38(36,37)33-23(14-11-19-9-6-5-7-10-19)25-30-24(31-32-25)18-29-26(35)20-12-13-21(27)22(28)17-20/h5-7,9-10,12-13,17,23,33H,3-4,8,11,14-16,18H2,1-2H3,(H,29,35)(H,30,31,32)/t23-/m1/s1
InChIKeyWKQZYHPHCXFSHX-HSZRJFAPSA-N
XLogP3.34
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.66
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-3,4-difluorobenzamide?
The IUPAC name of N-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-3,4-difluorobenzamide (CID 67129877) is N-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-3,4-difluorobenzamide is CCN(CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1n[nH]c(CNC(=O)c2ccc(F)c(F)c2)n1.
What is the InChIKey of N-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-3,4-difluorobenzamide?
The InChIKey is WKQZYHPHCXFSHX-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H34F2N6O3S/c1-3-34(4-2)15-8-16-38(36,37)33-23(14-11-19-9-6-5-7-10-19)25-30-24(31-32-25)18-29-26(35)20-12-13-21(27)22(28)17-20/h5-7,9-10,12-13,17,23,33H,3-4,8,11,14-16,18H2,1-2H3,(H,29,35)(H,30,31,32)/t23-/m1/s1.
What are the key properties of N-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-3,4-difluorobenzamide?
N-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-3,4-difluorobenzamide has a molecular weight of 548.66 g/mol, XLogP of 3.34, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-3,4-difluorobenzamide is sourced from PubChem (CID 67129877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).