4-(4-methylpiperazin-1-yl)sulfonyl-2-nitro-N-(1-thiophen-2-ylpropyl)aniline

C18H24N4O4S2 — CID 133336501

IUPAC4-(4-methylpiperazin-1-yl)sulfonyl-2-nitro-N-(1-thiophen-2-ylpropyl)aniline
SMILESCCC(Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-])c1cccs1
InChIInChI=1S/C18H24N4O4S2/c1-3-15(18-5-4-12-27-18)19-16-7-6-14(13-17(16)22(23)24)28(25,26)21-10-8-20(2)9-11-21/h4-7,12-13,15,19H,3,8-11H2,1-2H3
InChIKeyBYPFYHKRZWDKSN-UHFFFAOYSA-N
MW424.55 g/mol
LogP3.16
Rot. Bonds7

About 4-(4-methylpiperazin-1-yl)sulfonyl-2-nitro-N-(1-thiophen-2-ylpropyl)aniline

4-(4-methylpiperazin-1-yl)sulfonyl-2-nitro-N-(1-thiophen-2-ylpropyl)aniline (PubChem CID 133336501) has the molecular formula C18H24N4O4S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)sulfonyl-2-nitro-N-(1-thiophen-2-ylpropyl)aniline.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)sulfonyl-2-nitro-N-(1-thiophen-2-ylpropyl)aniline
PubChem CID133336501
Molecular FormulaC18H24N4O4S2
Molecular Weight424.55 g/mol
Exact Mass424.12
IUPAC Name4-(4-methylpiperazin-1-yl)sulfonyl-2-nitro-N-(1-thiophen-2-ylpropyl)aniline
SMILESCCC(Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-])c1cccs1
InChIInChI=1S/C18H24N4O4S2/c1-3-15(18-5-4-12-27-18)19-16-7-6-14(13-17(16)22(23)24)28(25,26)21-10-8-20(2)9-11-21/h4-7,12-13,15,19H,3,8-11H2,1-2H3
InChIKeyBYPFYHKRZWDKSN-UHFFFAOYSA-N
XLogP3.16
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.16
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

N-[(1R)-1-(4-methylphenyl)propyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9109227
4-ethoxy-2-nitro-N-(1-thiophen-2-ylpropyl)aniline
CID 60781040
4-fluoro-2-nitro-N-(1-thiophen-2-ylbutyl)aniline
CID 114449231
N-[1-(3-chlorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 42909643
N-(3-ethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 9311130
4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitro-N-[(1S)-1-thiophen-2-ylethyl]aniline
CID 9109339
4-(4-methylpiperazin-1-yl)sulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline
CID 133327525
4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrobenzenesulfonamide
CID 18285810
N-[1-(2,4-difluorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 42909458
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-[(3-fluoro-4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 25356073

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)sulfonyl-2-nitro-N-(1-thiophen-2-ylpropyl)aniline?
The IUPAC name of 4-(4-methylpiperazin-1-yl)sulfonyl-2-nitro-N-(1-thiophen-2-ylpropyl)aniline (CID 133336501) is 4-(4-methylpiperazin-1-yl)sulfonyl-2-nitro-N-(1-thiophen-2-ylpropyl)aniline.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)sulfonyl-2-nitro-N-(1-thiophen-2-ylpropyl)aniline?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)sulfonyl-2-nitro-N-(1-thiophen-2-ylpropyl)aniline is CCC(Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-])c1cccs1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)sulfonyl-2-nitro-N-(1-thiophen-2-ylpropyl)aniline?
The InChIKey is BYPFYHKRZWDKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S2/c1-3-15(18-5-4-12-27-18)19-16-7-6-14(13-17(16)22(23)24)28(25,26)21-10-8-20(2)9-11-21/h4-7,12-13,15,19H,3,8-11H2,1-2H3.
What are the key properties of 4-(4-methylpiperazin-1-yl)sulfonyl-2-nitro-N-(1-thiophen-2-ylpropyl)aniline?
4-(4-methylpiperazin-1-yl)sulfonyl-2-nitro-N-(1-thiophen-2-ylpropyl)aniline has a molecular weight of 424.55 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)sulfonyl-2-nitro-N-(1-thiophen-2-ylpropyl)aniline is sourced from PubChem (CID 133336501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).