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

C27H36N6O2S — CID 67241044

IUPAC3-(diethylamino)-N-[(1R)-1-[5-(1H-indol-3-ylmethyl)-1H-1,2,4-triazol-3-yl]-3-phenylpropyl]propane-1-sulfonamide
SMILESCCN(CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1n[nH]c(Cc2c[nH]c3ccccc23)n1
InChIInChI=1S/C27H36N6O2S/c1-3-33(4-2)17-10-18-36(34,35)32-25(16-15-21-11-6-5-7-12-21)27-29-26(30-31-27)19-22-20-28-24-14-9-8-13-23(22)24/h5-9,11-14,20,25,28,32H,3-4,10,15-19H2,1-2H3,(H,29,30,31)/t25-/m1/s1
InChIKeyJATNJWQVYMFHAA-RUZDIDTESA-N
MW508.69 g/mol
LogP4.20
Rot. Bonds14

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

3-(diethylamino)-N-[(1R)-1-[5-(1H-indol-3-ylmethyl)-1H-1,2,4-triazol-3-yl]-3-phenylpropyl]propane-1-sulfonamide (PubChem CID 67241044) has the molecular formula C27H36N6O2S and a molecular weight of 508.69 g/mol. Its IUPAC name is 3-(diethylamino)-N-[(1R)-1-[5-(1H-indol-3-ylmethyl)-1H-1,2,4-triazol-3-yl]-3-phenylpropyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-(diethylamino)-N-[(1R)-1-[5-(1H-indol-3-ylmethyl)-1H-1,2,4-triazol-3-yl]-3-phenylpropyl]propane-1-sulfonamide
PubChem CID67241044
Molecular FormulaC27H36N6O2S
Molecular Weight508.69 g/mol
Exact Mass508.26
IUPAC Name3-(diethylamino)-N-[(1R)-1-[5-(1H-indol-3-ylmethyl)-1H-1,2,4-triazol-3-yl]-3-phenylpropyl]propane-1-sulfonamide
SMILESCCN(CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1n[nH]c(Cc2c[nH]c3ccccc23)n1
InChIInChI=1S/C27H36N6O2S/c1-3-33(4-2)17-10-18-36(34,35)32-25(16-15-21-11-6-5-7-12-21)27-29-26(30-31-27)19-22-20-28-24-14-9-8-13-23(22)24/h5-9,11-14,20,25,28,32H,3-4,10,15-19H2,1-2H3,(H,29,30,31)/t25-/m1/s1
InChIKeyJATNJWQVYMFHAA-RUZDIDTESA-N
XLogP4.20
TPSA106.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.69
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-[[5-(1H-indol-3-ylmethyl)-1H-1,2,4-triazol-3-yl]methyl]propane-1-sulfonamide
CID 25032440
3-(diethylamino)-N-[(1R)-3-phenyl-1-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]propyl]propane-1-sulfonamide
CID 67239167
N-[(1R)-1-[3-(3-chloro-4-cyanophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]-3-(diethylamino)propane-1-sulfonamide
CID 67237324
N-(1H-indol-3-ylmethyl)-3-phenylpropane-1-sulfonamide
CID 110357490
2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]ethyl]acetamide
CID 90391862
N',N'-diethyl-N-[2-(1H-indol-3-yl)ethyl]ethane-1,2-diamine
CID 82089991
N-(1,4-diphenylbutyl)propane-1-sulfonamide
CID 60580802
2-(1H-indol-3-yl)-N,N-dimethylethanamine;N-(5-sulfanylpentyl)ethanesulfonamide
CID 91578636
2-N-[(2R)-5-(diethylamino)pentan-2-yl]-4-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 99644863
N-[5-(diethylamino)pentan-2-yl]-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamoylamino]propanamide
CID 143048942
3-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 141167256

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-N-[(1R)-1-[5-(1H-indol-3-ylmethyl)-1H-1,2,4-triazol-3-yl]-3-phenylpropyl]propane-1-sulfonamide?
The IUPAC name of 3-(diethylamino)-N-[(1R)-1-[5-(1H-indol-3-ylmethyl)-1H-1,2,4-triazol-3-yl]-3-phenylpropyl]propane-1-sulfonamide (CID 67241044) is 3-(diethylamino)-N-[(1R)-1-[5-(1H-indol-3-ylmethyl)-1H-1,2,4-triazol-3-yl]-3-phenylpropyl]propane-1-sulfonamide.
What is the SMILES notation for 3-(diethylamino)-N-[(1R)-1-[5-(1H-indol-3-ylmethyl)-1H-1,2,4-triazol-3-yl]-3-phenylpropyl]propane-1-sulfonamide?
The canonical SMILES for 3-(diethylamino)-N-[(1R)-1-[5-(1H-indol-3-ylmethyl)-1H-1,2,4-triazol-3-yl]-3-phenylpropyl]propane-1-sulfonamide is CCN(CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1n[nH]c(Cc2c[nH]c3ccccc23)n1.
What is the InChIKey of 3-(diethylamino)-N-[(1R)-1-[5-(1H-indol-3-ylmethyl)-1H-1,2,4-triazol-3-yl]-3-phenylpropyl]propane-1-sulfonamide?
The InChIKey is JATNJWQVYMFHAA-RUZDIDTESA-N. The full InChI is InChI=1S/C27H36N6O2S/c1-3-33(4-2)17-10-18-36(34,35)32-25(16-15-21-11-6-5-7-12-21)27-29-26(30-31-27)19-22-20-28-24-14-9-8-13-23(22)24/h5-9,11-14,20,25,28,32H,3-4,10,15-19H2,1-2H3,(H,29,30,31)/t25-/m1/s1.
What are the key properties of 3-(diethylamino)-N-[(1R)-1-[5-(1H-indol-3-ylmethyl)-1H-1,2,4-triazol-3-yl]-3-phenylpropyl]propane-1-sulfonamide?
3-(diethylamino)-N-[(1R)-1-[5-(1H-indol-3-ylmethyl)-1H-1,2,4-triazol-3-yl]-3-phenylpropyl]propane-1-sulfonamide has a molecular weight of 508.69 g/mol, XLogP of 4.20, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-N-[(1R)-1-[5-(1H-indol-3-ylmethyl)-1H-1,2,4-triazol-3-yl]-3-phenylpropyl]propane-1-sulfonamide is sourced from PubChem (CID 67241044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).