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

C25H31ClN6O2S — CID 67237324

IUPACN-[(1R)-1-[3-(3-chloro-4-cyanophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]-3-(diethylamino)propane-1-sulfonamide
SMILESCCN(CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1nc(-c2ccc(C#N)c(Cl)c2)n[nH]1
InChIInChI=1S/C25H31ClN6O2S/c1-3-32(4-2)15-8-16-35(33,34)31-23(14-11-19-9-6-5-7-10-19)25-28-24(29-30-25)20-12-13-21(18-27)22(26)17-20/h5-7,9-10,12-13,17,23,31H,3-4,8,11,14-16H2,1-2H3,(H,28,29,30)/t23-/m1/s1
InChIKeyMOSNMUYPYPYJSO-HSZRJFAPSA-N
MW515.08 g/mol
LogP4.32
Rot. Bonds13

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

N-[(1R)-1-[3-(3-chloro-4-cyanophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]-3-(diethylamino)propane-1-sulfonamide (PubChem CID 67237324) has the molecular formula C25H31ClN6O2S and a molecular weight of 515.08 g/mol. Its IUPAC name is N-[(1R)-1-[3-(3-chloro-4-cyanophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]-3-(diethylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(3-chloro-4-cyanophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]-3-(diethylamino)propane-1-sulfonamide
PubChem CID67237324
Molecular FormulaC25H31ClN6O2S
Molecular Weight515.08 g/mol
Exact Mass514.19
IUPAC NameN-[(1R)-1-[3-(3-chloro-4-cyanophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]-3-(diethylamino)propane-1-sulfonamide
SMILESCCN(CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1nc(-c2ccc(C#N)c(Cl)c2)n[nH]1
InChIInChI=1S/C25H31ClN6O2S/c1-3-32(4-2)15-8-16-35(33,34)31-23(14-11-19-9-6-5-7-10-19)25-28-24(29-30-25)20-12-13-21(18-27)22(26)17-20/h5-7,9-10,12-13,17,23,31H,3-4,8,11,14-16H2,1-2H3,(H,28,29,30)/t23-/m1/s1
InChIKeyMOSNMUYPYPYJSO-HSZRJFAPSA-N
XLogP4.32
TPSA114.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.08
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1R)-1-[3-(3-chloro-4-cyanophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]-3-(diethylamino)propane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R)-1-(3-cyano-1H-1,2,4-triazol-5-yl)-3-phenylpropyl]-3-(diethylamino)propane-1-sulfonamide
CID 67129901
4-[5-[(1R)-1-amino-3-phenylpropyl]-1H-1,2,4-triazol-3-yl]-2-chlorobenzonitrile
CID 118879278
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
4-[5-[(1R)-1-amino-3-phenylpropyl]-1H-1,2,4-triazol-3-yl]benzonitrile
CID 118879324
N-benzhydryl-2-(diethylamino)ethanesulfonamide
CID 100762604
1-cyclohexyl-3-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-2-ethyl-1,2,4-triazol-3-yl]methyl]urea
CID 67129920

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(3-chloro-4-cyanophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]-3-(diethylamino)propane-1-sulfonamide?
The IUPAC name of N-[(1R)-1-[3-(3-chloro-4-cyanophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]-3-(diethylamino)propane-1-sulfonamide (CID 67237324) is N-[(1R)-1-[3-(3-chloro-4-cyanophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]-3-(diethylamino)propane-1-sulfonamide.
What is the SMILES notation for N-[(1R)-1-[3-(3-chloro-4-cyanophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]-3-(diethylamino)propane-1-sulfonamide?
The canonical SMILES for N-[(1R)-1-[3-(3-chloro-4-cyanophenyl)-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(-c2ccc(C#N)c(Cl)c2)n[nH]1.
What is the InChIKey of N-[(1R)-1-[3-(3-chloro-4-cyanophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]-3-(diethylamino)propane-1-sulfonamide?
The InChIKey is MOSNMUYPYPYJSO-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H31ClN6O2S/c1-3-32(4-2)15-8-16-35(33,34)31-23(14-11-19-9-6-5-7-10-19)25-28-24(29-30-25)20-12-13-21(18-27)22(26)17-20/h5-7,9-10,12-13,17,23,31H,3-4,8,11,14-16H2,1-2H3,(H,28,29,30)/t23-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(3-chloro-4-cyanophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]-3-(diethylamino)propane-1-sulfonamide?
N-[(1R)-1-[3-(3-chloro-4-cyanophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]-3-(diethylamino)propane-1-sulfonamide has a molecular weight of 515.08 g/mol, XLogP of 4.32, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(3-chloro-4-cyanophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]-3-(diethylamino)propane-1-sulfonamide is sourced from PubChem (CID 67237324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).