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

C35H41N7O5S — CID 73389011

IUPAC2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide
SMILESCc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CN(C3CCN(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)37-31-13-12-28(23-30(26)31)36-35(43)25-41(48(46,47)33-11-7-6-10-32(33)42(44)45)29-14-16-39(17-15-29)24-27-8-4-3-5-9-27/h3-13,22-23,29H,14-21,24-25H2,1-2H3,(H,36,43)
InChIKeyZYVINEFPGULIPA-UHFFFAOYSA-N
MW671.82 g/mol
LogP4.50
Rot. Bonds10

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

2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide (PubChem CID 73389011) has the molecular formula C35H41N7O5S and a molecular weight of 671.82 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide.

Molecular Properties

Compound Name2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide
PubChem CID73389011
Molecular FormulaC35H41N7O5S
Molecular Weight671.82 g/mol
Exact Mass671.29
IUPAC Name2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide
SMILESCc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CN(C3CCN(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)37-31-13-12-28(23-30(26)31)36-35(43)25-41(48(46,47)33-11-7-6-10-32(33)42(44)45)29-14-16-39(17-15-29)24-27-8-4-3-5-9-27/h3-13,22-23,29H,14-21,24-25H2,1-2H3,(H,36,43)
InChIKeyZYVINEFPGULIPA-UHFFFAOYSA-N
XLogP4.50
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 ≤ 54.50
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 2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide?
The IUPAC name of 2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide (CID 73389011) is 2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide.
What is the SMILES notation for 2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide?
The canonical SMILES for 2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide is Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CN(C3CCN(Cc4ccccc4)CC3)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc12.
What is the InChIKey of 2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide?
The InChIKey is ZYVINEFPGULIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N7O5S/c1-26-22-34(40-20-18-38(2)19-21-40)37-31-13-12-28(23-30(26)31)36-35(43)25-41(48(46,47)33-11-7-6-10-32(33)42(44)45)29-14-16-39(17-15-29)24-27-8-4-3-5-9-27/h3-13,22-23,29H,14-21,24-25H2,1-2H3,(H,36,43).
What are the key properties of 2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide?
2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide has a molecular weight of 671.82 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide is sourced from PubChem (CID 73389011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).