N-[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-4-yl]benzamide

C23H29N5O5S — CID 24587920

IUPACN-[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-4-yl]benzamide
SMILESCN1CCN(S(=O)(=O)c2ccc(N3CCC(NC(=O)c4ccccc4)CC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C23H29N5O5S/c1-25-13-15-27(16-14-25)34(32,33)20-7-8-21(22(17-20)28(30)31)26-11-9-19(10-12-26)24-23(29)18-5-3-2-4-6-18/h2-8,17,19H,9-16H2,1H3,(H,24,29)
InChIKeyJVXGUNBSJOORCM-UHFFFAOYSA-N
MW487.58 g/mol
LogP1.93
Rot. Bonds6

About N-[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-4-yl]benzamide

N-[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-4-yl]benzamide (PubChem CID 24587920) has the molecular formula C23H29N5O5S and a molecular weight of 487.58 g/mol. Its IUPAC name is N-[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-4-yl]benzamide
PubChem CID24587920
Molecular FormulaC23H29N5O5S
Molecular Weight487.58 g/mol
Exact Mass487.19
IUPAC NameN-[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-4-yl]benzamide
SMILESCN1CCN(S(=O)(=O)c2ccc(N3CCC(NC(=O)c4ccccc4)CC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C23H29N5O5S/c1-25-13-15-27(16-14-25)34(32,33)20-7-8-21(22(17-20)28(30)31)26-11-9-19(10-12-26)24-23(29)18-5-3-2-4-6-18/h2-8,17,19H,9-16H2,1H3,(H,24,29)
InChIKeyJVXGUNBSJOORCM-UHFFFAOYSA-N
XLogP1.93
TPSA116.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

N-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]benzamide
CID 24587906
N-ethyl-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxamide
CID 30869113
4-[4-(benzenesulfonamido)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide
CID 26031798
N-cyclopropyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide
CID 55485490
N-cyclopropyl-4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide
CID 46559624
1-methyl-4-[4-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylpiperazine
CID 133280068
N-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]methanesulfonamide
CID 41332412
[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]methanol
CID 42909709
N-[2-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 26905770
2-methyl-N-[1-(2-nitro-4-sulfamoylphenyl)piperidin-4-yl]propanamide
CID 55828149
2-chloro-5-(4-methylpiperazin-1-yl)sulfonyl-N-(1-methylpiperidin-4-yl)benzamide
CID 56699203
N-[1-(5-nitroquinolin-6-yl)piperidin-4-yl]benzamide
CID 47044541

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-4-yl]benzamide?
The IUPAC name of N-[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-4-yl]benzamide (CID 24587920) is N-[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-4-yl]benzamide?
The canonical SMILES for N-[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-4-yl]benzamide is CN1CCN(S(=O)(=O)c2ccc(N3CCC(NC(=O)c4ccccc4)CC3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-4-yl]benzamide?
The InChIKey is JVXGUNBSJOORCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O5S/c1-25-13-15-27(16-14-25)34(32,33)20-7-8-21(22(17-20)28(30)31)26-11-9-19(10-12-26)24-23(29)18-5-3-2-4-6-18/h2-8,17,19H,9-16H2,1H3,(H,24,29).
What are the key properties of N-[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-4-yl]benzamide?
N-[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-4-yl]benzamide has a molecular weight of 487.58 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 24587920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).