N'-(6-aminohexyl)-4-[2-[[2,4-dichloro-3-[(2-methylquinolin-6-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazine-1-carboximidamide

C32H43Cl2N7O4S — CID 68900905

IUPACN'-(6-aminohexyl)-4-[2-[[2,4-dichloro-3-[(2-methylquinolin-6-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazine-1-carboximidamide
SMILESCc1ccc2cc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(/C(N)=N/CCCCCCN)CC4)c3Cl)ccc2n1
InChIInChI=1S/C32H43Cl2N7O4S/c1-22-8-9-23-20-24(10-12-27(23)38-22)45-21-25-26(33)11-13-28(29(25)34)46(43,44)39-32(2,3)30(42)40-16-18-41(19-17-40)31(36)37-15-7-5-4-6-14-35/h8-13,20,39H,4-7,14-19,21,35H2,1-3H3,(H2,36,37)
InChIKeyMDQFERDTFJFGRH-UHFFFAOYSA-N
MW692.71 g/mol
LogP4.46
Rot. Bonds13

About N'-(6-aminohexyl)-4-[2-[[2,4-dichloro-3-[(2-methylquinolin-6-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazine-1-carboximidamide

N'-(6-aminohexyl)-4-[2-[[2,4-dichloro-3-[(2-methylquinolin-6-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazine-1-carboximidamide (PubChem CID 68900905) has the molecular formula C32H43Cl2N7O4S and a molecular weight of 692.71 g/mol. Its IUPAC name is N'-(6-aminohexyl)-4-[2-[[2,4-dichloro-3-[(2-methylquinolin-6-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-(6-aminohexyl)-4-[2-[[2,4-dichloro-3-[(2-methylquinolin-6-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazine-1-carboximidamide
PubChem CID68900905
Molecular FormulaC32H43Cl2N7O4S
Molecular Weight692.71 g/mol
Exact Mass691.25
IUPAC NameN'-(6-aminohexyl)-4-[2-[[2,4-dichloro-3-[(2-methylquinolin-6-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazine-1-carboximidamide
SMILESCc1ccc2cc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(/C(N)=N/CCCCCCN)CC4)c3Cl)ccc2n1
InChIInChI=1S/C32H43Cl2N7O4S/c1-22-8-9-23-20-24(10-12-27(23)38-22)45-21-25-26(33)11-13-28(29(25)34)46(43,44)39-32(2,3)30(42)40-16-18-41(19-17-40)31(36)37-15-7-5-4-6-14-35/h8-13,20,39H,4-7,14-19,21,35H2,1-3H3,(H2,36,37)
InChIKeyMDQFERDTFJFGRH-UHFFFAOYSA-N
XLogP4.46
TPSA156.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.71
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(6-aminohexyl)-4-[2-[[2,4-dichloro-3-[(2-methylquinolin-6-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazine-1-carboximidamide?
The IUPAC name of N'-(6-aminohexyl)-4-[2-[[2,4-dichloro-3-[(2-methylquinolin-6-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazine-1-carboximidamide (CID 68900905) is N'-(6-aminohexyl)-4-[2-[[2,4-dichloro-3-[(2-methylquinolin-6-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-(6-aminohexyl)-4-[2-[[2,4-dichloro-3-[(2-methylquinolin-6-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-(6-aminohexyl)-4-[2-[[2,4-dichloro-3-[(2-methylquinolin-6-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazine-1-carboximidamide is Cc1ccc2cc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(/C(N)=N/CCCCCCN)CC4)c3Cl)ccc2n1.
What is the InChIKey of N'-(6-aminohexyl)-4-[2-[[2,4-dichloro-3-[(2-methylquinolin-6-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazine-1-carboximidamide?
The InChIKey is MDQFERDTFJFGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43Cl2N7O4S/c1-22-8-9-23-20-24(10-12-27(23)38-22)45-21-25-26(33)11-13-28(29(25)34)46(43,44)39-32(2,3)30(42)40-16-18-41(19-17-40)31(36)37-15-7-5-4-6-14-35/h8-13,20,39H,4-7,14-19,21,35H2,1-3H3,(H2,36,37).
What are the key properties of N'-(6-aminohexyl)-4-[2-[[2,4-dichloro-3-[(2-methylquinolin-6-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazine-1-carboximidamide?
N'-(6-aminohexyl)-4-[2-[[2,4-dichloro-3-[(2-methylquinolin-6-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazine-1-carboximidamide has a molecular weight of 692.71 g/mol, XLogP of 4.46, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(6-aminohexyl)-4-[2-[[2,4-dichloro-3-[(2-methylquinolin-6-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazine-1-carboximidamide is sourced from PubChem (CID 68900905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).