N-(1-benzylpiperidin-4-yl)-2-[[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-(2-nitrophenyl)sulfonylamino]acetamide

C35H41N7O5S — CID 90005518

IUPACN-(1-benzylpiperidin-4-yl)-2-[[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-(2-nitrophenyl)sulfonylamino]acetamide
SMILESCc1cc(N2CCN(C)CC2)nc2ccc(N(CC(=O)NC3CCN(Cc4ccccc4)CC3)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc12
InChIInChI=1S/C35H41N7O5S/c1-26-22-34(40-20-18-38(2)19-21-40)37-31-13-12-29(23-30(26)31)41(48(46,47)33-11-7-6-10-32(33)42(44)45)25-35(43)36-28-14-16-39(17-15-28)24-27-8-4-3-5-9-27/h3-13,22-23,28H,14-21,24-25H2,1-2H3,(H,36,43)
InChIKeyQQFLFMDZPRTISK-UHFFFAOYSA-N
MW671.82 g/mol
LogP4.18
Rot. Bonds10

About N-(1-benzylpiperidin-4-yl)-2-[[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-(2-nitrophenyl)sulfonylamino]acetamide

N-(1-benzylpiperidin-4-yl)-2-[[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-(2-nitrophenyl)sulfonylamino]acetamide (PubChem CID 90005518) has the molecular formula C35H41N7O5S and a molecular weight of 671.82 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-[[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-(2-nitrophenyl)sulfonylamino]acetamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-2-[[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-(2-nitrophenyl)sulfonylamino]acetamide
PubChem CID90005518
Molecular FormulaC35H41N7O5S
Molecular Weight671.82 g/mol
Exact Mass671.29
IUPAC NameN-(1-benzylpiperidin-4-yl)-2-[[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-(2-nitrophenyl)sulfonylamino]acetamide
SMILESCc1cc(N2CCN(C)CC2)nc2ccc(N(CC(=O)NC3CCN(Cc4ccccc4)CC3)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc12
InChIInChI=1S/C35H41N7O5S/c1-26-22-34(40-20-18-38(2)19-21-40)37-31-13-12-29(23-30(26)31)41(48(46,47)33-11-7-6-10-32(33)42(44)45)25-35(43)36-28-14-16-39(17-15-28)24-27-8-4-3-5-9-27/h3-13,22-23,28H,14-21,24-25H2,1-2H3,(H,36,43)
InChIKeyQQFLFMDZPRTISK-UHFFFAOYSA-N
XLogP4.18
TPSA132.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.82
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-(2-nitrophenyl)sulfonylamino]acetamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-(2-nitrophenyl)sulfonylamino]acetamide (CID 90005518) is N-(1-benzylpiperidin-4-yl)-2-[[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-(2-nitrophenyl)sulfonylamino]acetamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-2-[[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-(2-nitrophenyl)sulfonylamino]acetamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-[[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-(2-nitrophenyl)sulfonylamino]acetamide is Cc1cc(N2CCN(C)CC2)nc2ccc(N(CC(=O)NC3CCN(Cc4ccccc4)CC3)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc12.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2-[[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-(2-nitrophenyl)sulfonylamino]acetamide?
The InChIKey is QQFLFMDZPRTISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N7O5S/c1-26-22-34(40-20-18-38(2)19-21-40)37-31-13-12-29(23-30(26)31)41(48(46,47)33-11-7-6-10-32(33)42(44)45)25-35(43)36-28-14-16-39(17-15-28)24-27-8-4-3-5-9-27/h3-13,22-23,28H,14-21,24-25H2,1-2H3,(H,36,43).
What are the key properties of N-(1-benzylpiperidin-4-yl)-2-[[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-(2-nitrophenyl)sulfonylamino]acetamide?
N-(1-benzylpiperidin-4-yl)-2-[[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-(2-nitrophenyl)sulfonylamino]acetamide has a molecular weight of 671.82 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-2-[[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-(2-nitrophenyl)sulfonylamino]acetamide is sourced from PubChem (CID 90005518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).