4-nitro-N-[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide

C23H26N4O4S2 — CID 30889062

IUPAC4-nitro-N-[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](c1cccs1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H26N4O4S2/c1-18(24-33(30,31)21-11-9-20(10-12-21)27(28)29)23(22-8-5-17-32-22)26-15-13-25(14-16-26)19-6-3-2-4-7-19/h2-12,17-18,23-24H,13-16H2,1H3/t18-,23+/m0/s1
InChIKeyWBCNNCQGMFGFOQ-FDDCHVKYSA-N
MW486.62 g/mol
LogP3.89
Rot. Bonds8

About 4-nitro-N-[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide

4-nitro-N-[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide (PubChem CID 30889062) has the molecular formula C23H26N4O4S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 4-nitro-N-[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
PubChem CID30889062
Molecular FormulaC23H26N4O4S2
Molecular Weight486.62 g/mol
Exact Mass486.14
IUPAC Name4-nitro-N-[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](c1cccs1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H26N4O4S2/c1-18(24-33(30,31)21-11-9-20(10-12-21)27(28)29)23(22-8-5-17-32-22)26-15-13-25(14-16-26)19-6-3-2-4-7-19/h2-12,17-18,23-24H,13-16H2,1H3/t18-,23+/m0/s1
InChIKeyWBCNNCQGMFGFOQ-FDDCHVKYSA-N
XLogP3.89
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.89
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,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide
CID 7110868
4-fluoro-N-[(1S,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
CID 30889057
N-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide
CID 30889080
N-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide
CID 30889039
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-chloro-N-[(1S,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
CID 41044087
N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
CID 5310496
4-chloro-N-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
CID 7099199
4-fluoro-N-[(1R,2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
CID 30889143
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

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide?
The IUPAC name of 4-nitro-N-[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide (CID 30889062) is 4-nitro-N-[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-nitro-N-[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide is C[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](c1cccs1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 4-nitro-N-[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide?
The InChIKey is WBCNNCQGMFGFOQ-FDDCHVKYSA-N. The full InChI is InChI=1S/C23H26N4O4S2/c1-18(24-33(30,31)21-11-9-20(10-12-21)27(28)29)23(22-8-5-17-32-22)26-15-13-25(14-16-26)19-6-3-2-4-7-19/h2-12,17-18,23-24H,13-16H2,1H3/t18-,23+/m0/s1.
What are the key properties of 4-nitro-N-[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide?
4-nitro-N-[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide has a molecular weight of 486.62 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 30889062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).