N-[3-(4-methylpiperazin-1-yl)phenyl]sulfanyl-2-nitroaniline

C17H20N4O2S — CID 175909286

IUPACN-[3-(4-methylpiperazin-1-yl)phenyl]sulfanyl-2-nitroaniline
SMILESCN1CCN(c2cccc(SNc3ccccc3[N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H20N4O2S/c1-19-9-11-20(12-10-19)14-5-4-6-15(13-14)24-18-16-7-2-3-8-17(16)21(22)23/h2-8,13,18H,9-12H2,1H3
InChIKeyBDKUDPAJNAPSAZ-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.47
Rot. Bonds5

About N-[3-(4-methylpiperazin-1-yl)phenyl]sulfanyl-2-nitroaniline

N-[3-(4-methylpiperazin-1-yl)phenyl]sulfanyl-2-nitroaniline (PubChem CID 175909286) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)phenyl]sulfanyl-2-nitroaniline.

Molecular Properties

Compound NameN-[3-(4-methylpiperazin-1-yl)phenyl]sulfanyl-2-nitroaniline
PubChem CID175909286
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC NameN-[3-(4-methylpiperazin-1-yl)phenyl]sulfanyl-2-nitroaniline
SMILESCN1CCN(c2cccc(SNc3ccccc3[N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H20N4O2S/c1-19-9-11-20(12-10-19)14-5-4-6-15(13-14)24-18-16-7-2-3-8-17(16)21(22)23/h2-8,13,18H,9-12H2,1H3
InChIKeyBDKUDPAJNAPSAZ-UHFFFAOYSA-N
XLogP3.47
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306
1-methyl-4-(4-methylsulfanyl-3-nitrophenyl)piperazine
CID 176669342
1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine
CID 2888142
4-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 58160172
4-[[4-[4-[3-[2-(4-fluorophenyl)-1,4,5-trimethylpyrrol-3-yl]phenyl]piperazin-1-yl]cyclohexa-1,3-dien-1-yl]amino]sulfanyl-2-nitro-N-phenylsulfanylaniline
CID 135266478
3-(4-methylpiperazin-1-yl)-5-nitroquinoline
CID 52937806
2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide
CID 3212835
N-(2-nitrophenyl)-4-phenylpiperazine-1-carbothioamide
CID 23908897
2-(4-methylpiperazin-1-yl)-N-(2-nitrophenyl)-1,3-thiazole-5-carboxamide
CID 69361449
1-(3-methyl-4-nitrophenyl)-4-phenylpiperazine
CID 165348222
[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methanol
CID 114057772
5-(4-methyl-1,4-diazepan-1-yl)-2-nitrobenzonitrile
CID 115500909

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazin-1-yl)phenyl]sulfanyl-2-nitroaniline?
The IUPAC name of N-[3-(4-methylpiperazin-1-yl)phenyl]sulfanyl-2-nitroaniline (CID 175909286) is N-[3-(4-methylpiperazin-1-yl)phenyl]sulfanyl-2-nitroaniline.
What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)phenyl]sulfanyl-2-nitroaniline?
The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)phenyl]sulfanyl-2-nitroaniline is CN1CCN(c2cccc(SNc3ccccc3[N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)phenyl]sulfanyl-2-nitroaniline?
The InChIKey is BDKUDPAJNAPSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-19-9-11-20(12-10-19)14-5-4-6-15(13-14)24-18-16-7-2-3-8-17(16)21(22)23/h2-8,13,18H,9-12H2,1H3.
What are the key properties of N-[3-(4-methylpiperazin-1-yl)phenyl]sulfanyl-2-nitroaniline?
N-[3-(4-methylpiperazin-1-yl)phenyl]sulfanyl-2-nitroaniline has a molecular weight of 344.44 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperazin-1-yl)phenyl]sulfanyl-2-nitroaniline is sourced from PubChem (CID 175909286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).