4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-pentylaniline

C16H27N4O4S+ — CID 9186311

IUPAC4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-pentylaniline
SMILESCCCCCNc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H26N4O4S/c1-3-4-5-8-17-15-7-6-14(13-16(15)20(21)22)25(23,24)19-11-9-18(2)10-12-19/h6-7,13,17H,3-5,8-12H2,1-2H3/p+1
InChIKeyNSMYEOIUXSOFLF-UHFFFAOYSA-O
MW371.48 g/mol
LogP0.72
Rot. Bonds8

About 4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-pentylaniline

4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-pentylaniline (PubChem CID 9186311) has the molecular formula C16H27N4O4S+ and a molecular weight of 371.48 g/mol. Its IUPAC name is 4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-pentylaniline.

Molecular Properties

Compound Name4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-pentylaniline
PubChem CID9186311
Molecular FormulaC16H27N4O4S+
Molecular Weight371.48 g/mol
Exact Mass371.17
IUPAC Name4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-pentylaniline
SMILESCCCCCNc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H26N4O4S/c1-3-4-5-8-17-15-7-6-14(13-16(15)20(21)22)25(23,24)19-11-9-18(2)10-12-19/h6-7,13,17H,3-5,8-12H2,1-2H3/p+1
InChIKeyNSMYEOIUXSOFLF-UHFFFAOYSA-O
XLogP0.72
TPSA96.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-morpholin-4-ylsulfonyl-2-nitro-N-pentylaniline
CID 40714555
3-nitro-4-(nonadecylamino)benzenesulfonic acid
CID 86063844
2-nitro-4-[3-nitro-4-(pentylamino)phenyl]sulfonyl-N-pentylaniline
CID 635447
sodium 4-(dodecylamino)-3-nitrobenzenesulfonate
CID 45049270
3-nitro-4-(octadecylamino)benzenesulfonyl chloride
CID 4155410
N-[(2-fluorophenyl)methyl]-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline
CID 9112555
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 26441981
4-(azepan-1-ylsulfonyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-nitroaniline
CID 39008788
3-fluoro-4-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitrophenyl]aniline
CID 7963502
4-(4-methylpiperazin-1-yl)sulfonyl-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-nitroaniline
CID 40939963
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-pentylaniline?
The IUPAC name of 4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-pentylaniline (CID 9186311) is 4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-pentylaniline.
What is the SMILES notation for 4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-pentylaniline?
The canonical SMILES for 4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-pentylaniline is CCCCCNc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-pentylaniline?
The InChIKey is NSMYEOIUXSOFLF-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H26N4O4S/c1-3-4-5-8-17-15-7-6-14(13-16(15)20(21)22)25(23,24)19-11-9-18(2)10-12-19/h6-7,13,17H,3-5,8-12H2,1-2H3/p+1.
What are the key properties of 4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-pentylaniline?
4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-pentylaniline has a molecular weight of 371.48 g/mol, XLogP of 0.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-pentylaniline is sourced from PubChem (CID 9186311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).