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

C17H21N3O5S2 — CID 7110868

IUPACN-[(1R,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](c1cccs1)N1CCOCC1
InChIInChI=1S/C17H21N3O5S2/c1-13(17(16-3-2-12-26-16)19-8-10-25-11-9-19)18-27(23,24)15-6-4-14(5-7-15)20(21)22/h2-7,12-13,17-18H,8-11H2,1H3/t13-,17+/m0/s1
InChIKeyOPCAHCFFZFPZLQ-SUMWQHHRSA-N
MW411.51 g/mol
LogP2.40
Rot. Bonds7

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

N-[(1R,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide (PubChem CID 7110868) has the molecular formula C17H21N3O5S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[(1R,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide
PubChem CID7110868
Molecular FormulaC17H21N3O5S2
Molecular Weight411.51 g/mol
Exact Mass411.09
IUPAC NameN-[(1R,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](c1cccs1)N1CCOCC1
InChIInChI=1S/C17H21N3O5S2/c1-13(17(16-3-2-12-26-16)19-8-10-25-11-9-19)18-27(23,24)15-6-4-14(5-7-15)20(21)22/h2-7,12-13,17-18H,8-11H2,1H3/t13-,17+/m0/s1
InChIKeyOPCAHCFFZFPZLQ-SUMWQHHRSA-N
XLogP2.40
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.40
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-nitro-N-[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
CID 30889062
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
N-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide
CID 30889039
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
4-fluoro-N-[(1S,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
CID 30889057
4-nitro-N-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)benzamide
CID 5066476
4-chloro-N-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
CID 30622327
4-chloro-N-[(1R,2S)-1-morpholin-4-yl-1-phenylpropan-2-yl]benzenesulfonamide
CID 2328593

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(1R,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide (CID 7110868) is N-[(1R,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1R,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1R,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide is C[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](c1cccs1)N1CCOCC1.
What is the InChIKey of N-[(1R,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide?
The InChIKey is OPCAHCFFZFPZLQ-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H21N3O5S2/c1-13(17(16-3-2-12-26-16)19-8-10-25-11-9-19)18-27(23,24)15-6-4-14(5-7-15)20(21)22/h2-7,12-13,17-18H,8-11H2,1H3/t13-,17+/m0/s1.
What are the key properties of N-[(1R,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide?
N-[(1R,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide has a molecular weight of 411.51 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 7110868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).