N-[2-(diethylamino)ethyl]-3-[[[2-[[4-[3-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]phenyl]sulfonylpiperazin-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzenesulfonamide

C43H58N8O4S2 — CID 145471412

IUPACN-[2-(diethylamino)ethyl]-3-[[[2-[[4-[3-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]phenyl]sulfonylpiperazin-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzenesulfonamide
SMILESCCN(CC)CCNS(=O)(=O)c1cccc(CNC2CCCc3ccc(CN4CCN(S(=O)(=O)c5cccc(CNC6CCCc7cccnc76)c5)CC4)nc32)c1
InChIInChI=1S/C43H58N8O4S2/c1-3-49(4-2)23-22-47-56(52,53)38-15-5-10-33(28-38)30-46-41-18-8-13-36-19-20-37(48-43(36)41)32-50-24-26-51(27-25-50)57(54,55)39-16-6-11-34(29-39)31-45-40-17-7-12-35-14-9-21-44-42(35)40/h5-6,9-11,14-16,19-21,28-29,40-41,45-47H,3-4,7-8,12-13,17-18,22-27,30-32H2,1-2H3
InChIKeyKATJZNHHFVMZHK-UHFFFAOYSA-N
MW815.12 g/mol
LogP4.94
Rot. Bonds17

About N-[2-(diethylamino)ethyl]-3-[[[2-[[4-[3-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]phenyl]sulfonylpiperazin-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzenesulfonamide

N-[2-(diethylamino)ethyl]-3-[[[2-[[4-[3-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]phenyl]sulfonylpiperazin-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzenesulfonamide (PubChem CID 145471412) has the molecular formula C43H58N8O4S2 and a molecular weight of 815.12 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-3-[[[2-[[4-[3-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]phenyl]sulfonylpiperazin-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-3-[[[2-[[4-[3-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]phenyl]sulfonylpiperazin-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzenesulfonamide
PubChem CID145471412
Molecular FormulaC43H58N8O4S2
Molecular Weight815.12 g/mol
Exact Mass814.40
IUPAC NameN-[2-(diethylamino)ethyl]-3-[[[2-[[4-[3-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]phenyl]sulfonylpiperazin-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzenesulfonamide
SMILESCCN(CC)CCNS(=O)(=O)c1cccc(CNC2CCCc3ccc(CN4CCN(S(=O)(=O)c5cccc(CNC6CCCc7cccnc76)c5)CC4)nc32)c1
InChIInChI=1S/C43H58N8O4S2/c1-3-49(4-2)23-22-47-56(52,53)38-15-5-10-33(28-38)30-46-41-18-8-13-36-19-20-37(48-43(36)41)32-50-24-26-51(27-25-50)57(54,55)39-16-6-11-34(29-39)31-45-40-17-7-12-35-14-9-21-44-42(35)40/h5-6,9-11,14-16,19-21,28-29,40-41,45-47H,3-4,7-8,12-13,17-18,22-27,30-32H2,1-2H3
InChIKeyKATJZNHHFVMZHK-UHFFFAOYSA-N
XLogP4.94
TPSA139.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500815.12
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[2-(diethylamino)ethyl]-3-[[[2-[[4-[3-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]phenyl]sulfonylpiperazin-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-3-[[[2-[[4-[3-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]phenyl]sulfonylpiperazin-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzenesulfonamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-3-[[[2-[[4-[3-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]phenyl]sulfonylpiperazin-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzenesulfonamide (CID 145471412) is N-[2-(diethylamino)ethyl]-3-[[[2-[[4-[3-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]phenyl]sulfonylpiperazin-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-3-[[[2-[[4-[3-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]phenyl]sulfonylpiperazin-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzenesulfonamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-3-[[[2-[[4-[3-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]phenyl]sulfonylpiperazin-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzenesulfonamide is CCN(CC)CCNS(=O)(=O)c1cccc(CNC2CCCc3ccc(CN4CCN(S(=O)(=O)c5cccc(CNC6CCCc7cccnc76)c5)CC4)nc32)c1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-3-[[[2-[[4-[3-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]phenyl]sulfonylpiperazin-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzenesulfonamide?
The InChIKey is KATJZNHHFVMZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58N8O4S2/c1-3-49(4-2)23-22-47-56(52,53)38-15-5-10-33(28-38)30-46-41-18-8-13-36-19-20-37(48-43(36)41)32-50-24-26-51(27-25-50)57(54,55)39-16-6-11-34(29-39)31-45-40-17-7-12-35-14-9-21-44-42(35)40/h5-6,9-11,14-16,19-21,28-29,40-41,45-47H,3-4,7-8,12-13,17-18,22-27,30-32H2,1-2H3.
What are the key properties of N-[2-(diethylamino)ethyl]-3-[[[2-[[4-[3-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]phenyl]sulfonylpiperazin-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzenesulfonamide?
N-[2-(diethylamino)ethyl]-3-[[[2-[[4-[3-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]phenyl]sulfonylpiperazin-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzenesulfonamide has a molecular weight of 815.12 g/mol, XLogP of 4.94, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-3-[[[2-[[4-[3-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]phenyl]sulfonylpiperazin-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 145471412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).