N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline

C13H20N4O4S — CID 9280563

IUPACN,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
SMILESCN1CCN(S(=O)(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H20N4O4S/c1-14(2)12-5-4-11(10-13(12)17(18)19)22(20,21)16-8-6-15(3)7-9-16/h4-5,10H,6-9H2,1-3H3
InChIKeyOWWJXHRYQHYPNY-UHFFFAOYSA-N
MW328.39 g/mol
LogP0.60
Rot. Bonds4

About N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline

N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline (PubChem CID 9280563) has the molecular formula C13H20N4O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
PubChem CID9280563
Molecular FormulaC13H20N4O4S
Molecular Weight328.39 g/mol
Exact Mass328.12
IUPAC NameN,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
SMILESCN1CCN(S(=O)(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H20N4O4S/c1-14(2)12-5-4-11(10-13(12)17(18)19)22(20,21)16-8-6-15(3)7-9-16/h4-5,10H,6-9H2,1-3H3
InChIKeyOWWJXHRYQHYPNY-UHFFFAOYSA-N
XLogP0.60
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(3S)-3-[N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroanilino]butanenitrile
CID 95785250
N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitroaniline
CID 25392043
N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-3-nitrobenzenesulfonamide
CID 37225286
N-[(2-ethylpyrazol-3-yl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 100710775
5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 82854410
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 4822752
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)-3-nitrophenyl]methanone
CID 36723759
1-(4-chloro-3-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane;sulfamide
CID 161287993
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 29108272
2-N,2-N-dimethyl-5-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyridine-2,5-diamine
CID 31258321
1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-4-methylpiperazine
CID 115421798
1-(4-cyclopentylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine
CID 7963566

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
The IUPAC name of N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline (CID 9280563) is N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline.
What is the SMILES notation for N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
The canonical SMILES for N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline is CN1CCN(S(=O)(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
The InChIKey is OWWJXHRYQHYPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4S/c1-14(2)12-5-4-11(10-13(12)17(18)19)22(20,21)16-8-6-15(3)7-9-16/h4-5,10H,6-9H2,1-3H3.
What are the key properties of N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline has a molecular weight of 328.39 g/mol, XLogP of 0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline is sourced from PubChem (CID 9280563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).