N-[(1R)-1-(3-cyano-1H-1,2,4-triazol-5-yl)-3-phenylpropyl]-3-(diethylamino)propane-1-sulfonamide

C19H28N6O2S — CID 67129901

IUPACN-[(1R)-1-(3-cyano-1H-1,2,4-triazol-5-yl)-3-phenylpropyl]-3-(diethylamino)propane-1-sulfonamide
SMILESCCN(CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1nc(C#N)n[nH]1
InChIInChI=1S/C19H28N6O2S/c1-3-25(4-2)13-8-14-28(26,27)24-17(19-21-18(15-20)22-23-19)12-11-16-9-6-5-7-10-16/h5-7,9-10,17,24H,3-4,8,11-14H2,1-2H3,(H,21,22,23)/t17-/m1/s1
InChIKeyKKQFUFZRQZZNGV-QGZVFWFLSA-N
MW404.54 g/mol
LogP2.00
Rot. Bonds12

About N-[(1R)-1-(3-cyano-1H-1,2,4-triazol-5-yl)-3-phenylpropyl]-3-(diethylamino)propane-1-sulfonamide

N-[(1R)-1-(3-cyano-1H-1,2,4-triazol-5-yl)-3-phenylpropyl]-3-(diethylamino)propane-1-sulfonamide (PubChem CID 67129901) has the molecular formula C19H28N6O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is N-[(1R)-1-(3-cyano-1H-1,2,4-triazol-5-yl)-3-phenylpropyl]-3-(diethylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-(3-cyano-1H-1,2,4-triazol-5-yl)-3-phenylpropyl]-3-(diethylamino)propane-1-sulfonamide
PubChem CID67129901
Molecular FormulaC19H28N6O2S
Molecular Weight404.54 g/mol
Exact Mass404.20
IUPAC NameN-[(1R)-1-(3-cyano-1H-1,2,4-triazol-5-yl)-3-phenylpropyl]-3-(diethylamino)propane-1-sulfonamide
SMILESCCN(CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1nc(C#N)n[nH]1
InChIInChI=1S/C19H28N6O2S/c1-3-25(4-2)13-8-14-28(26,27)24-17(19-21-18(15-20)22-23-19)12-11-16-9-6-5-7-10-16/h5-7,9-10,17,24H,3-4,8,11-14H2,1-2H3,(H,21,22,23)/t17-/m1/s1
InChIKeyKKQFUFZRQZZNGV-QGZVFWFLSA-N
XLogP2.00
TPSA114.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-[3-(3-chloro-4-cyanophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]-3-(diethylamino)propane-1-sulfonamide
CID 67237324
3-(diethylamino)-N-[(1R)-1-[3-[1-(2-hydroxyethyl)indol-3-yl]-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide
CID 67129874
3-(diethylamino)-N-[(1R)-3-phenyl-1-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]propyl]propane-1-sulfonamide
CID 67239167
3-(diethylamino)-N-[(1R)-1-[5-(1H-indol-3-ylmethyl)-1H-1,2,4-triazol-3-yl]-3-phenylpropyl]propane-1-sulfonamide
CID 67241044
3-(diethylamino)-N-[(1R)-1-[5-[(1-methylindol-3-yl)methyl]-1H-1,2,4-triazol-3-yl]-3-phenylpropyl]propane-1-sulfonamide
CID 67129768
3-(diethylamino)-N-[(1R)-1-[2-methyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]-3-phenylpropyl]propane-1-sulfonamide
CID 67129881
benzyl N-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1,2,4-oxadiazol-3-yl]methyl]carbamate
CID 67129838
1-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1-ethyl-1,2,4-triazol-3-yl]methyl]-3-propan-2-ylurea
CID 67129821
N-(1,4-diphenylbutyl)propane-1-sulfonamide
CID 60580802
1-cyclohexyl-3-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-2-ethyl-1,2,4-triazol-3-yl]methyl]urea
CID 67129920
N-benzhydryl-2-(diethylamino)ethanesulfonamide
CID 100762604
N,N-diethyl-3-phenylpropan-1-amine;hydrate
CID 172794416

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-cyano-1H-1,2,4-triazol-5-yl)-3-phenylpropyl]-3-(diethylamino)propane-1-sulfonamide?
The IUPAC name of N-[(1R)-1-(3-cyano-1H-1,2,4-triazol-5-yl)-3-phenylpropyl]-3-(diethylamino)propane-1-sulfonamide (CID 67129901) is N-[(1R)-1-(3-cyano-1H-1,2,4-triazol-5-yl)-3-phenylpropyl]-3-(diethylamino)propane-1-sulfonamide.
What is the SMILES notation for N-[(1R)-1-(3-cyano-1H-1,2,4-triazol-5-yl)-3-phenylpropyl]-3-(diethylamino)propane-1-sulfonamide?
The canonical SMILES for N-[(1R)-1-(3-cyano-1H-1,2,4-triazol-5-yl)-3-phenylpropyl]-3-(diethylamino)propane-1-sulfonamide is CCN(CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1nc(C#N)n[nH]1.
What is the InChIKey of N-[(1R)-1-(3-cyano-1H-1,2,4-triazol-5-yl)-3-phenylpropyl]-3-(diethylamino)propane-1-sulfonamide?
The InChIKey is KKQFUFZRQZZNGV-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H28N6O2S/c1-3-25(4-2)13-8-14-28(26,27)24-17(19-21-18(15-20)22-23-19)12-11-16-9-6-5-7-10-16/h5-7,9-10,17,24H,3-4,8,11-14H2,1-2H3,(H,21,22,23)/t17-/m1/s1.
What are the key properties of N-[(1R)-1-(3-cyano-1H-1,2,4-triazol-5-yl)-3-phenylpropyl]-3-(diethylamino)propane-1-sulfonamide?
N-[(1R)-1-(3-cyano-1H-1,2,4-triazol-5-yl)-3-phenylpropyl]-3-(diethylamino)propane-1-sulfonamide has a molecular weight of 404.54 g/mol, XLogP of 2.00, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-cyano-1H-1,2,4-triazol-5-yl)-3-phenylpropyl]-3-(diethylamino)propane-1-sulfonamide is sourced from PubChem (CID 67129901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).