N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-3-methylsulfonyl-4-nitroaniline

C15H24N4O4S — CID 133401588

IUPACN-[1-(4-methylpiperazin-1-yl)propan-2-yl]-3-methylsulfonyl-4-nitroaniline
SMILESCC(CN1CCN(C)CC1)Nc1ccc([N+](=O)[O-])c(S(C)(=O)=O)c1
InChIInChI=1S/C15H24N4O4S/c1-12(11-18-8-6-17(2)7-9-18)16-13-4-5-14(19(20)21)15(10-13)24(3,22)23/h4-5,10,12,16H,6-9,11H2,1-3H3
InChIKeyGTZOPTSSNNWUKZ-UHFFFAOYSA-N
MW356.45 g/mol
LogP1.05
Rot. Bonds6

About N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-3-methylsulfonyl-4-nitroaniline

N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-3-methylsulfonyl-4-nitroaniline (PubChem CID 133401588) has the molecular formula C15H24N4O4S and a molecular weight of 356.45 g/mol. Its IUPAC name is N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-3-methylsulfonyl-4-nitroaniline.

Molecular Properties

Compound NameN-[1-(4-methylpiperazin-1-yl)propan-2-yl]-3-methylsulfonyl-4-nitroaniline
PubChem CID133401588
Molecular FormulaC15H24N4O4S
Molecular Weight356.45 g/mol
Exact Mass356.15
IUPAC NameN-[1-(4-methylpiperazin-1-yl)propan-2-yl]-3-methylsulfonyl-4-nitroaniline
SMILESCC(CN1CCN(C)CC1)Nc1ccc([N+](=O)[O-])c(S(C)(=O)=O)c1
InChIInChI=1S/C15H24N4O4S/c1-12(11-18-8-6-17(2)7-9-18)16-13-4-5-14(19(20)21)15(10-13)24(3,22)23/h4-5,10,12,16H,6-9,11H2,1-3H3
InChIKeyGTZOPTSSNNWUKZ-UHFFFAOYSA-N
XLogP1.05
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 51.05
H-Bond Donors ≤ 51
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

4-(3-methylsulfonyl-4-nitroanilino)pentan-1-ol
CID 133412343
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-methylsulfonyl-4-nitroaniline
CID 133404846
N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-2,6-dinitro-4-(trifluoromethyl)aniline
CID 124559492
N-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-4-nitroaniline
CID 62148626
2-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-5-nitropyrimidine-2,4-diamine
CID 133293077
3-chloro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline
CID 82864442
N-cyclopent-3-en-1-yl-3-methylsulfonyl-4-nitroaniline
CID 133412623
N-[1-(1-benzylpyrazol-4-yl)ethyl]-3-methylsulfonyl-4-nitroaniline
CID 133416873
N-(1-ethylsulfonylpropan-2-yl)-3-methyl-4-nitroaniline
CID 56789851
N-(2-ethoxyethyl)-3-methylsulfonyl-4-nitroaniline
CID 133400503
1-(3-methylsulfonyl-4-nitrophenyl)-4-propyl-1,4-diazepane
CID 133401780
N-[(2-methyloxolan-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133412299

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-3-methylsulfonyl-4-nitroaniline?
The IUPAC name of N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-3-methylsulfonyl-4-nitroaniline (CID 133401588) is N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-3-methylsulfonyl-4-nitroaniline.
What is the SMILES notation for N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-3-methylsulfonyl-4-nitroaniline?
The canonical SMILES for N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-3-methylsulfonyl-4-nitroaniline is CC(CN1CCN(C)CC1)Nc1ccc([N+](=O)[O-])c(S(C)(=O)=O)c1.
What is the InChIKey of N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-3-methylsulfonyl-4-nitroaniline?
The InChIKey is GTZOPTSSNNWUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O4S/c1-12(11-18-8-6-17(2)7-9-18)16-13-4-5-14(19(20)21)15(10-13)24(3,22)23/h4-5,10,12,16H,6-9,11H2,1-3H3.
What are the key properties of N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-3-methylsulfonyl-4-nitroaniline?
N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-3-methylsulfonyl-4-nitroaniline has a molecular weight of 356.45 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-3-methylsulfonyl-4-nitroaniline is sourced from PubChem (CID 133401588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).