4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrobenzenesulfonamide

C17H23N5O4S2 — CID 18285810

IUPAC4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrobenzenesulfonamide
SMILESCN1CCN(C(CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])c2cccs2)CC1
InChIInChI=1S/C17H23N5O4S2/c1-20-6-8-21(9-7-20)16(17-3-2-10-27-17)12-19-14-5-4-13(28(18,25)26)11-15(14)22(23)24/h2-5,10-11,16,19H,6-9,12H2,1H3,(H2,18,25,26)
InChIKeyVHIQHAFDJPAOMP-UHFFFAOYSA-N
MW425.54 g/mol
LogP1.70
Rot. Bonds7

About 4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrobenzenesulfonamide

4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrobenzenesulfonamide (PubChem CID 18285810) has the molecular formula C17H23N5O4S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrobenzenesulfonamide
PubChem CID18285810
Molecular FormulaC17H23N5O4S2
Molecular Weight425.54 g/mol
Exact Mass425.12
IUPAC Name4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrobenzenesulfonamide
SMILESCN1CCN(C(CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])c2cccs2)CC1
InChIInChI=1S/C17H23N5O4S2/c1-20-6-8-21(9-7-20)16(17-3-2-10-27-17)12-19-14-5-4-13(28(18,25)26)11-15(14)22(23)24/h2-5,10-11,16,19H,6-9,12H2,1H3,(H2,18,25,26)
InChIKeyVHIQHAFDJPAOMP-UHFFFAOYSA-N
XLogP1.70
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 51.70
H-Bond Donors ≤ 52
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

1-[4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone
CID 18084825
N,N-diethyl-3-nitro-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]benzenesulfonamide
CID 55346965
4-(4-methylpiperazin-1-yl)sulfonyl-2-nitro-N-(1-thiophen-2-ylpropyl)aniline
CID 133336501
3-nitro-4-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzenesulfonamide
CID 9025944
5-methylsulfonyl-3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophen-2-amine
CID 133424190
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
5-methylsulfonyl-N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-3-nitrothiophen-2-amine
CID 97253849
N-methyl-3-nitro-4-[[(1S)-1-thiophen-2-ylethyl]amino]benzenesulfonamide
CID 9109316
4-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzene-1,4-disulfonamide
CID 55434495
N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrobenzenesulfonamide
CID 55346612
(2R)-2-N,2-N,4-trimethyl-1-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pentane-1,2-diamine
CID 25408898
4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;dihydrochloride
CID 142695734

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrobenzenesulfonamide (CID 18285810) is 4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrobenzenesulfonamide is CN1CCN(C(CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])c2cccs2)CC1.
What is the InChIKey of 4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrobenzenesulfonamide?
The InChIKey is VHIQHAFDJPAOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4S2/c1-20-6-8-21(9-7-20)16(17-3-2-10-27-17)12-19-14-5-4-13(28(18,25)26)11-15(14)22(23)24/h2-5,10-11,16,19H,6-9,12H2,1H3,(H2,18,25,26).
What are the key properties of 4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrobenzenesulfonamide?
4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrobenzenesulfonamide has a molecular weight of 425.54 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 18285810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).