N-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide

C19H26N4O4S2 — CID 30889039

IUPACN-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide
SMILESCCN1CCN([C@H](c2cccs2)[C@H](C)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H26N4O4S2/c1-3-21-10-12-22(13-11-21)19(18-5-4-14-28-18)15(2)20-29(26,27)17-8-6-16(7-9-17)23(24)25/h4-9,14-15,19-20H,3,10-13H2,1-2H3/t15-,19-/m0/s1
InChIKeyDUKABAPPUREZJZ-KXBFYZLASA-N
MW438.58 g/mol
LogP2.70
Rot. Bonds8

About N-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide

N-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide (PubChem CID 30889039) has the molecular formula C19H26N4O4S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is N-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide
PubChem CID30889039
Molecular FormulaC19H26N4O4S2
Molecular Weight438.58 g/mol
Exact Mass438.14
IUPAC NameN-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide
SMILESCCN1CCN([C@H](c2cccs2)[C@H](C)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H26N4O4S2/c1-3-21-10-12-22(13-11-21)19(18-5-4-14-28-18)15(2)20-29(26,27)17-8-6-16(7-9-17)23(24)25/h4-9,14-15,19-20H,3,10-13H2,1-2H3/t15-,19-/m0/s1
InChIKeyDUKABAPPUREZJZ-KXBFYZLASA-N
XLogP2.70
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 52.70
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-chloro-N-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
CID 30622327
N-[(1R,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide
CID 7110868
4-nitro-N-[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
CID 30889062
N-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide
CID 30889080
4-chloro-N-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
CID 7099199
N-[(1R,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-2-methylpropanamide
CID 92665868
N-[(1R,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
CID 7110846
N-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
CID 7110842
4-bromo-N-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
CID 30889010
4-fluoro-N-[(1S,2R)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
CID 7110860
4-fluoro-N-[(1S,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
CID 30889057
(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-amine
CID 51862509

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide (CID 30889039) is N-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide is CCN1CCN([C@H](c2cccs2)[C@H](C)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide?
The InChIKey is DUKABAPPUREZJZ-KXBFYZLASA-N. The full InChI is InChI=1S/C19H26N4O4S2/c1-3-21-10-12-22(13-11-21)19(18-5-4-14-28-18)15(2)20-29(26,27)17-8-6-16(7-9-17)23(24)25/h4-9,14-15,19-20H,3,10-13H2,1-2H3/t15-,19-/m0/s1.
What are the key properties of N-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide?
N-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide has a molecular weight of 438.58 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 30889039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).