N-[1-[4-[2-amino-6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide

C36H48Cl2N6O5S — CID 68970066

IUPACN-[1-[4-[2-amino-6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide
SMILESCc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)C(N)CCCCN(C)C)CC5)CCCC4)c3Cl)c2n1
InChIInChI=1S/C36H48Cl2N6O5S/c1-24-22-25(2)40-33-26(24)10-9-12-30(33)49-23-27-28(37)13-14-31(32(27)38)50(47,48)41-36(15-6-7-16-36)35(46)44-20-18-43(19-21-44)34(45)29(39)11-5-8-17-42(3)4/h9-10,12-14,22,29,41H,5-8,11,15-21,23,39H2,1-4H3
InChIKeyTVKOKXCMTWXQGJ-UHFFFAOYSA-N
MW747.79 g/mol
LogP5.06
Rot. Bonds13

About N-[1-[4-[2-amino-6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide

N-[1-[4-[2-amino-6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide (PubChem CID 68970066) has the molecular formula C36H48Cl2N6O5S and a molecular weight of 747.79 g/mol. Its IUPAC name is N-[1-[4-[2-amino-6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[4-[2-amino-6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide
PubChem CID68970066
Molecular FormulaC36H48Cl2N6O5S
Molecular Weight747.79 g/mol
Exact Mass746.28
IUPAC NameN-[1-[4-[2-amino-6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide
SMILESCc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)C(N)CCCCN(C)C)CC5)CCCC4)c3Cl)c2n1
InChIInChI=1S/C36H48Cl2N6O5S/c1-24-22-25(2)40-33-26(24)10-9-12-30(33)49-23-27-28(37)13-14-31(32(27)38)50(47,48)41-36(15-6-7-16-36)35(46)44-20-18-43(19-21-44)34(45)29(39)11-5-8-17-42(3)4/h9-10,12-14,22,29,41H,5-8,11,15-21,23,39H2,1-4H3
InChIKeyTVKOKXCMTWXQGJ-UHFFFAOYSA-N
XLogP5.06
TPSA138.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.79
LogP ≤ 55.06
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-[2-amino-6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]cyclopentyl]-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-[2-amino-6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide?
The IUPAC name of N-[1-[4-[2-amino-6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide (CID 68970066) is N-[1-[4-[2-amino-6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide.
What is the SMILES notation for N-[1-[4-[2-amino-6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide?
The canonical SMILES for N-[1-[4-[2-amino-6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide is Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)C(N)CCCCN(C)C)CC5)CCCC4)c3Cl)c2n1.
What is the InChIKey of N-[1-[4-[2-amino-6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide?
The InChIKey is TVKOKXCMTWXQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48Cl2N6O5S/c1-24-22-25(2)40-33-26(24)10-9-12-30(33)49-23-27-28(37)13-14-31(32(27)38)50(47,48)41-36(15-6-7-16-36)35(46)44-20-18-43(19-21-44)34(45)29(39)11-5-8-17-42(3)4/h9-10,12-14,22,29,41H,5-8,11,15-21,23,39H2,1-4H3.
What are the key properties of N-[1-[4-[2-amino-6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide?
N-[1-[4-[2-amino-6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide has a molecular weight of 747.79 g/mol, XLogP of 5.06, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-amino-6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide is sourced from PubChem (CID 68970066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).