N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline

C17H24N6O4S — CID 133405628

IUPACN-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
SMILESCc1c(CNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])cnn1C
InChIInChI=1S/C17H24N6O4S/c1-13-14(12-19-21(13)3)11-18-16-5-4-15(10-17(16)23(24)25)28(26,27)22-8-6-20(2)7-9-22/h4-5,10,12,18H,6-9,11H2,1-3H3
InChIKeyCGUNZJWTKKFMGU-UHFFFAOYSA-N
MW408.48 g/mol
LogP1.18
Rot. Bonds6

About N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline

N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline (PubChem CID 133405628) has the molecular formula C17H24N6O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
PubChem CID133405628
Molecular FormulaC17H24N6O4S
Molecular Weight408.48 g/mol
Exact Mass408.16
IUPAC NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
SMILESCc1c(CNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])cnn1C
InChIInChI=1S/C17H24N6O4S/c1-13-14(12-19-21(13)3)11-18-16-5-4-15(10-17(16)23(24)25)28(26,27)22-8-6-20(2)7-9-22/h4-5,10,12,18H,6-9,11H2,1-3H3
InChIKeyCGUNZJWTKKFMGU-UHFFFAOYSA-N
XLogP1.18
TPSA113.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 51.18
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-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(4-methylpiperazin-1-yl)sulfonylpyridin-2-amine
CID 133405566
N-[(3-fluoro-4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 25356073
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-ethoxy-2-nitroaniline
CID 79569430
N-(3,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 7923078
(2R)-2-N,2-N,4-trimethyl-1-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pentane-1,2-diamine
CID 25408898
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitroaniline
CID 79578283
N-cyclopropyl-4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-nitrobenzamide
CID 133405570
N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-1-propan-2-ylpyrazol-4-amine
CID 133276004
1-cyclohexyl-N,N-dimethyl-N'-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]ethane-1,2-diamine
CID 60502646
N-[(2-fluorophenyl)methyl]-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline
CID 9112555
2-methyl-1-[1-[[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroanilino]methyl]cyclopropyl]propan-1-ol
CID 75444502

Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
The IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline (CID 133405628) is N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
The canonical SMILES for N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline is Cc1c(CNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])cnn1C.
What is the InChIKey of N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
The InChIKey is CGUNZJWTKKFMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O4S/c1-13-14(12-19-21(13)3)11-18-16-5-4-15(10-17(16)23(24)25)28(26,27)22-8-6-20(2)7-9-22/h4-5,10,12,18H,6-9,11H2,1-3H3.
What are the key properties of N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline has a molecular weight of 408.48 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline is sourced from PubChem (CID 133405628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).