4-[3-nitro-4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine

C19H21N3O5S2 — CID 133307345

IUPAC4-[3-nitro-4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CC=C(c2cccs2)CC1
InChIInChI=1S/C19H21N3O5S2/c23-22(24)18-14-16(29(25,26)21-9-11-27-12-10-21)3-4-17(18)20-7-5-15(6-8-20)19-2-1-13-28-19/h1-5,13-14H,6-12H2
InChIKeyHTPKPTAMGZTENS-UHFFFAOYSA-N
MW435.53 g/mol
LogP2.97
Rot. Bonds5

About 4-[3-nitro-4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine

4-[3-nitro-4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine (PubChem CID 133307345) has the molecular formula C19H21N3O5S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 4-[3-nitro-4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[3-nitro-4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine
PubChem CID133307345
Molecular FormulaC19H21N3O5S2
Molecular Weight435.53 g/mol
Exact Mass435.09
IUPAC Name4-[3-nitro-4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CC=C(c2cccs2)CC1
InChIInChI=1S/C19H21N3O5S2/c23-22(24)18-14-16(29(25,26)21-9-11-27-12-10-21)3-4-17(18)20-7-5-15(6-8-20)19-2-1-13-28-19/h1-5,13-14H,6-12H2
InChIKeyHTPKPTAMGZTENS-UHFFFAOYSA-N
XLogP2.97
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.97
H-Bond Donors ≤ 50
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-[3-nitro-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine
CID 26451905
4-morpholin-4-ylsulfonyl-2-nitrophenolate
CID 7062823
2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]phenol
CID 4811270
4-[5-nitro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine
CID 26451906
4-morpholin-4-ylsulfonyl-2-nitro-N-(thiophen-2-ylmethylideneamino)aniline
CID 5098433
4-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-nitrophenyl]sulfonylmorpholine
CID 25336238
N,N-diethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-sulfonamide
CID 25356952
N-ethyl-4-morpholin-4-ylsulfonyl-2-nitro-N-(thiophen-2-ylmethyl)aniline
CID 40677180
N-cyclopropyl-2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]propanamide
CID 24587949
4-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine
CID 9279241
4-(3-chloro-4-nitrophenyl)sulfonylmorpholine
CID 2380547
N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)benzenesulfonamide
CID 3881300

Frequently Asked Questions

What is the IUPAC name of 4-[3-nitro-4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine?
The IUPAC name of 4-[3-nitro-4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine (CID 133307345) is 4-[3-nitro-4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[3-nitro-4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine?
The canonical SMILES for 4-[3-nitro-4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine is O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CC=C(c2cccs2)CC1.
What is the InChIKey of 4-[3-nitro-4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine?
The InChIKey is HTPKPTAMGZTENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S2/c23-22(24)18-14-16(29(25,26)21-9-11-27-12-10-21)3-4-17(18)20-7-5-15(6-8-20)19-2-1-13-28-19/h1-5,13-14H,6-12H2.
What are the key properties of 4-[3-nitro-4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine?
4-[3-nitro-4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine has a molecular weight of 435.53 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-nitro-4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine is sourced from PubChem (CID 133307345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).