2-N,2-N-dimethyl-5-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyridine-2,5-diamine

C18H24N6O4S — CID 31258321

IUPAC2-N,2-N-dimethyl-5-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyridine-2,5-diamine
SMILESCN1CCN(S(=O)(=O)c2ccc(Nc3ccc(N(C)C)nc3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H24N6O4S/c1-21(2)18-7-4-14(13-19-18)20-16-6-5-15(12-17(16)24(25)26)29(27,28)23-10-8-22(3)9-11-23/h4-7,12-13,20H,8-11H2,1-3H3
InChIKeyJMJRYMMYJCMGHK-UHFFFAOYSA-N
MW420.50 g/mol
LogP1.74
Rot. Bonds6

About 2-N,2-N-dimethyl-5-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyridine-2,5-diamine

2-N,2-N-dimethyl-5-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyridine-2,5-diamine (PubChem CID 31258321) has the molecular formula C18H24N6O4S and a molecular weight of 420.50 g/mol. Its IUPAC name is 2-N,2-N-dimethyl-5-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyridine-2,5-diamine.

Molecular Properties

Compound Name2-N,2-N-dimethyl-5-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyridine-2,5-diamine
PubChem CID31258321
Molecular FormulaC18H24N6O4S
Molecular Weight420.50 g/mol
Exact Mass420.16
IUPAC Name2-N,2-N-dimethyl-5-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyridine-2,5-diamine
SMILESCN1CCN(S(=O)(=O)c2ccc(Nc3ccc(N(C)C)nc3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H24N6O4S/c1-21(2)18-7-4-14(13-19-18)20-16-6-5-15(12-17(16)24(25)26)29(27,28)23-10-8-22(3)9-11-23/h4-7,12-13,20H,8-11H2,1-3H3
InChIKeyJMJRYMMYJCMGHK-UHFFFAOYSA-N
XLogP1.74
TPSA111.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(3,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 7923078
N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-1-propan-2-ylpyrazol-4-amine
CID 133276004
N-(3-ethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 9311130
N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 9280563
N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-N'-pyrazin-2-ylethane-1,2-diamine
CID 43063280
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 133405628
(2R)-2-N,2-N,4-trimethyl-1-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pentane-1,2-diamine
CID 25408898
3-fluoro-4-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitrophenyl]aniline
CID 7963502
1-cyclohexyl-N,N-dimethyl-N'-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]ethane-1,2-diamine
CID 60502646
4-(4-methylpiperazin-1-yl)sulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline
CID 133327525
3,4,5-trimethoxy-N-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)aniline
CID 18777948
4-(azepan-1-ylsulfonyl)-2-nitro-N-(3-pyrazin-2-yloxyphenyl)aniline
CID 31980675

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-dimethyl-5-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyridine-2,5-diamine?
The IUPAC name of 2-N,2-N-dimethyl-5-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyridine-2,5-diamine (CID 31258321) is 2-N,2-N-dimethyl-5-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyridine-2,5-diamine.
What is the SMILES notation for 2-N,2-N-dimethyl-5-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyridine-2,5-diamine?
The canonical SMILES for 2-N,2-N-dimethyl-5-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyridine-2,5-diamine is CN1CCN(S(=O)(=O)c2ccc(Nc3ccc(N(C)C)nc3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 2-N,2-N-dimethyl-5-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyridine-2,5-diamine?
The InChIKey is JMJRYMMYJCMGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O4S/c1-21(2)18-7-4-14(13-19-18)20-16-6-5-15(12-17(16)24(25)26)29(27,28)23-10-8-22(3)9-11-23/h4-7,12-13,20H,8-11H2,1-3H3.
What are the key properties of 2-N,2-N-dimethyl-5-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyridine-2,5-diamine?
2-N,2-N-dimethyl-5-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyridine-2,5-diamine has a molecular weight of 420.50 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-dimethyl-5-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyridine-2,5-diamine is sourced from PubChem (CID 31258321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).