N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline

C24H30N6O4S — CID 29108272

IUPACN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H30N6O4S/c1-18-22(19(2)29(25-18)20-8-6-5-7-9-20)17-27(4)23-11-10-21(16-24(23)30(31)32)35(33,34)28-14-12-26(3)13-15-28/h5-11,16H,12-15,17H2,1-4H3
InChIKeyCQFRDPHMSUERQR-UHFFFAOYSA-N
MW498.61 g/mol
LogP2.97
Rot. Bonds7

About N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline (PubChem CID 29108272) has the molecular formula C24H30N6O4S and a molecular weight of 498.61 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
PubChem CID29108272
Molecular FormulaC24H30N6O4S
Molecular Weight498.61 g/mol
Exact Mass498.20
IUPAC NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H30N6O4S/c1-18-22(19(2)29(25-18)20-8-6-5-7-9-20)17-27(4)23-11-10-21(16-24(23)30(31)32)35(33,34)28-14-12-26(3)13-15-28/h5-11,16H,12-15,17H2,1-4H3
InChIKeyCQFRDPHMSUERQR-UHFFFAOYSA-N
XLogP2.97
TPSA104.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 52.97
H-Bond Donors ≤ 50
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,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 9280563
N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitroaniline
CID 25392043
N-[(2-ethylpyrazol-3-yl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 100710775
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 4822752
3,5-dimethyl-N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)-1-phenylpyrazol-4-amine
CID 17402532
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
CID 19684923
N-[(4-chlorophenyl)methyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9182099
N-[(4-fluorophenyl)methyl]-N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline
CID 9183758
(3S)-3-[N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroanilino]butanenitrile
CID 95785250
N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-(2-pyridin-2-ylethyl)aniline
CID 7923071
N-methyl-N-[2-(2-methylphenoxy)ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 26448882
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 38117210

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
The IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline (CID 29108272) is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
The canonical SMILES for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline is Cc1nn(-c2ccccc2)c(C)c1CN(C)c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
The InChIKey is CQFRDPHMSUERQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O4S/c1-18-22(19(2)29(25-18)20-8-6-5-7-9-20)17-27(4)23-11-10-21(16-24(23)30(31)32)35(33,34)28-14-12-26(3)13-15-28/h5-11,16H,12-15,17H2,1-4H3.
What are the key properties of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline has a molecular weight of 498.61 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline is sourced from PubChem (CID 29108272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).