4-(4-methylpiperazin-1-yl)sulfonyl-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-nitroaniline

C20H33N5O4S — CID 40939963

IUPAC4-(4-methylpiperazin-1-yl)sulfonyl-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-nitroaniline
SMILESC[C@@H]1CCCCN1CCCNc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H33N5O4S/c1-17-6-3-4-10-23(17)11-5-9-21-19-8-7-18(16-20(19)25(26)27)30(28,29)24-14-12-22(2)13-15-24/h7-8,16-17,21H,3-6,9-15H2,1-2H3/t17-/m1/s1
InChIKeyZRZODTBFVZBPTB-QGZVFWFLSA-N
MW439.58 g/mol
LogP2.21
Rot. Bonds8

About 4-(4-methylpiperazin-1-yl)sulfonyl-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-nitroaniline

4-(4-methylpiperazin-1-yl)sulfonyl-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-nitroaniline (PubChem CID 40939963) has the molecular formula C20H33N5O4S and a molecular weight of 439.58 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)sulfonyl-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-nitroaniline.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)sulfonyl-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-nitroaniline
PubChem CID40939963
Molecular FormulaC20H33N5O4S
Molecular Weight439.58 g/mol
Exact Mass439.23
IUPAC Name4-(4-methylpiperazin-1-yl)sulfonyl-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-nitroaniline
SMILESC[C@@H]1CCCCN1CCCNc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H33N5O4S/c1-17-6-3-4-10-23(17)11-5-9-21-19-8-7-18(16-20(19)25(26)27)30(28,29)24-14-12-22(2)13-15-24/h7-8,16-17,21H,3-6,9-15H2,1-2H3/t17-/m1/s1
InChIKeyZRZODTBFVZBPTB-QGZVFWFLSA-N
XLogP2.21
TPSA99.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline
CID 66065862
N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline
CID 43080890
N,N-diethyl-4-[2-(2-methylpiperidin-1-yl)ethylamino]-3-nitrobenzenesulfonamide
CID 42962405
5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline
CID 115469571
1-cyclohexyl-N,N-dimethyl-N'-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]ethane-1,2-diamine
CID 60502646
N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-N'-pyrazin-2-ylethane-1,2-diamine
CID 43063280
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
4-(azepan-1-ylsulfonyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-nitroaniline
CID 39008788
4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-pentylaniline
CID 9186311
N-[(3-fluoro-4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 25356073
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 26441981
4-morpholin-4-ylsulfonyl-2-nitro-N-pentylaniline
CID 40714555

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)sulfonyl-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-nitroaniline?
The IUPAC name of 4-(4-methylpiperazin-1-yl)sulfonyl-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-nitroaniline (CID 40939963) is 4-(4-methylpiperazin-1-yl)sulfonyl-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-nitroaniline.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)sulfonyl-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-nitroaniline?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)sulfonyl-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-nitroaniline is C[C@@H]1CCCCN1CCCNc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-methylpiperazin-1-yl)sulfonyl-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-nitroaniline?
The InChIKey is ZRZODTBFVZBPTB-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H33N5O4S/c1-17-6-3-4-10-23(17)11-5-9-21-19-8-7-18(16-20(19)25(26)27)30(28,29)24-14-12-22(2)13-15-24/h7-8,16-17,21H,3-6,9-15H2,1-2H3/t17-/m1/s1.
What are the key properties of 4-(4-methylpiperazin-1-yl)sulfonyl-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-nitroaniline?
4-(4-methylpiperazin-1-yl)sulfonyl-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-nitroaniline has a molecular weight of 439.58 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)sulfonyl-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-nitroaniline is sourced from PubChem (CID 40939963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).