N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-3-nitrobenzenesulfonamide

C13H20N4O6S2 — CID 37225286

IUPACN,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-3-nitrobenzenesulfonamide
SMILESCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H20N4O6S2/c1-14(2)24(20,21)11-4-5-13(12(10-11)17(18)19)25(22,23)16-8-6-15(3)7-9-16/h4-5,10H,6-9H2,1-3H3
InChIKeyGVWWZRKPAKPZAI-UHFFFAOYSA-N
MW392.46 g/mol
LogP-0.22
Rot. Bonds5

About N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-3-nitrobenzenesulfonamide

N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-3-nitrobenzenesulfonamide (PubChem CID 37225286) has the molecular formula C13H20N4O6S2 and a molecular weight of 392.46 g/mol. Its IUPAC name is N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-3-nitrobenzenesulfonamide
PubChem CID37225286
Molecular FormulaC13H20N4O6S2
Molecular Weight392.46 g/mol
Exact Mass392.08
IUPAC NameN,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-3-nitrobenzenesulfonamide
SMILESCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H20N4O6S2/c1-14(2)24(20,21)11-4-5-13(12(10-11)17(18)19)25(22,23)16-8-6-15(3)7-9-16/h4-5,10H,6-9H2,1-3H3
InChIKeyGVWWZRKPAKPZAI-UHFFFAOYSA-N
XLogP-0.22
TPSA121.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
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,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 9280563
5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 82854410
N-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-4-nitroaniline
CID 62148626
4-chloro-N-methyl-N-(1-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide
CID 11371456
1-(4-methyl-2-nitrophenyl)sulfonylazepane
CID 973417
(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
1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine
CID 2920412
1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-4-methylpiperazine
CID 115421798
(2R)-2-N,2-N,4-trimethyl-1-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pentane-1,2-diamine
CID 25408898
1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane
CID 162728083
1-(4-chloro-3-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane;sulfamide
CID 161287993

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-3-nitrobenzenesulfonamide?
The IUPAC name of N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-3-nitrobenzenesulfonamide (CID 37225286) is N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-3-nitrobenzenesulfonamide is CN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-3-nitrobenzenesulfonamide?
The InChIKey is GVWWZRKPAKPZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O6S2/c1-14(2)24(20,21)11-4-5-13(12(10-11)17(18)19)25(22,23)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-3-nitrobenzenesulfonamide?
N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-3-nitrobenzenesulfonamide has a molecular weight of 392.46 g/mol, XLogP of -0.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 37225286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).