N-[1-[4-[(2S)-2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide

C34H46Cl2N6O5S — CID 10010104

IUPACN-[1-[4-[(2S)-2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide
SMILESCc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)[C@@H](N)CCCCN(C)C)CC4)c3Cl)c2n1
InChIInChI=1S/C34H46Cl2N6O5S/c1-22-20-23(2)38-31-24(22)10-9-12-28(31)47-21-25-26(35)13-14-29(30(25)36)48(45,46)39-34(3,4)33(44)42-18-16-41(17-19-42)32(43)27(37)11-7-8-15-40(5)6/h9-10,12-14,20,27,39H,7-8,11,15-19,21,37H2,1-6H3/t27-/m0/s1
InChIKeyJGUBUKWSOPEYMS-MHZLTWQESA-N
MW721.75 g/mol
LogP4.52
Rot. Bonds13

About N-[1-[4-[(2S)-2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide

N-[1-[4-[(2S)-2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide (PubChem CID 10010104) has the molecular formula C34H46Cl2N6O5S and a molecular weight of 721.75 g/mol. Its IUPAC name is N-[1-[4-[(2S)-2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[4-[(2S)-2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide
PubChem CID10010104
Molecular FormulaC34H46Cl2N6O5S
Molecular Weight721.75 g/mol
Exact Mass720.26
IUPAC NameN-[1-[4-[(2S)-2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide
SMILESCc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)[C@@H](N)CCCCN(C)C)CC4)c3Cl)c2n1
InChIInChI=1S/C34H46Cl2N6O5S/c1-22-20-23(2)38-31-24(22)10-9-12-28(31)47-21-25-26(35)13-14-29(30(25)36)48(45,46)39-34(3,4)33(44)42-18-16-41(17-19-42)32(43)27(37)11-7-8-15-40(5)6/h9-10,12-14,20,27,39H,7-8,11,15-19,21,37H2,1-6H3/t27-/m0/s1
InChIKeyJGUBUKWSOPEYMS-MHZLTWQESA-N
XLogP4.52
TPSA138.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.75
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[1-[4-[(2S)-2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(2S)-2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide?
The IUPAC name of N-[1-[4-[(2S)-2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide (CID 10010104) is N-[1-[4-[(2S)-2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide.
What is the SMILES notation for N-[1-[4-[(2S)-2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide?
The canonical SMILES for N-[1-[4-[(2S)-2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide is Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)[C@@H](N)CCCCN(C)C)CC4)c3Cl)c2n1.
What is the InChIKey of N-[1-[4-[(2S)-2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide?
The InChIKey is JGUBUKWSOPEYMS-MHZLTWQESA-N. The full InChI is InChI=1S/C34H46Cl2N6O5S/c1-22-20-23(2)38-31-24(22)10-9-12-28(31)47-21-25-26(35)13-14-29(30(25)36)48(45,46)39-34(3,4)33(44)42-18-16-41(17-19-42)32(43)27(37)11-7-8-15-40(5)6/h9-10,12-14,20,27,39H,7-8,11,15-19,21,37H2,1-6H3/t27-/m0/s1.
What are the key properties of N-[1-[4-[(2S)-2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide?
N-[1-[4-[(2S)-2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide has a molecular weight of 721.75 g/mol, XLogP of 4.52, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(2S)-2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide is sourced from PubChem (CID 10010104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).