N-(3-morpholin-4-ylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline

C18H28N4O5S — CID 4578832

IUPACN-(3-morpholin-4-ylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1NCCCN1CCOCC1
InChIInChI=1S/C18H28N4O5S/c23-22(24)18-15-16(28(25,26)21-9-2-1-3-10-21)5-6-17(18)19-7-4-8-20-11-13-27-14-12-20/h5-6,15,19H,1-4,7-14H2
InChIKeyKPOPGEAUGUGOPH-UHFFFAOYSA-N
MW412.51 g/mol
LogP1.90
Rot. Bonds8

About N-(3-morpholin-4-ylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline

N-(3-morpholin-4-ylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline (PubChem CID 4578832) has the molecular formula C18H28N4O5S and a molecular weight of 412.51 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-(3-morpholin-4-ylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
PubChem CID4578832
Molecular FormulaC18H28N4O5S
Molecular Weight412.51 g/mol
Exact Mass412.18
IUPAC NameN-(3-morpholin-4-ylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1NCCCN1CCOCC1
InChIInChI=1S/C18H28N4O5S/c23-22(24)18-15-16(28(25,26)21-9-2-1-3-10-21)5-6-17(18)19-7-4-8-20-11-13-27-14-12-20/h5-6,15,19H,1-4,7-14H2
InChIKeyKPOPGEAUGUGOPH-UHFFFAOYSA-N
XLogP1.90
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(Morpholin-4-yl)-5-(piperidine-1-sulfonyl)aniline
CID 3870903
2-(Morpholin-4-yl)-5-(morpholine-4-sulfonyl)aniline
CID 3585374
5-(Morpholine-4-sulfonyl)-2-(piperidin-1-yl)aniline
CID 4461797
N-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)butanamide
CID 4296426
1-[4-(2-Nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]ethanone
CID 4544760
N-(1-methoxypropan-2-yl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4781044
N-[2-(dimethylamino)ethyl]-4-(ethylamino)-3-nitrobenzenesulfonamide
CID 4841397
4-[2-(4-Ethylpiperazin-1-yl)-5-nitrophenyl]sulfonylmorpholine
CID 558538
4-{[2-(4-Methyl-1-piperazinyl)-5-nitrophenyl]sulfonyl}morpholine
CID 2920401
N-[4-[4-[3-(2-morpholin-4-ylethylamino)-4-nitrophenyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 2941238
3-amino-4-(cyclohexylamino)-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 145955557
4-methylsulfonyl-N-(2-morpholin-4-ylethyl)-2-nitroaniline
CID 4841799

Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline?
The IUPAC name of N-(3-morpholin-4-ylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline (CID 4578832) is N-(3-morpholin-4-ylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline.
What is the SMILES notation for N-(3-morpholin-4-ylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline?
The canonical SMILES for N-(3-morpholin-4-ylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline is O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1NCCCN1CCOCC1.
What is the InChIKey of N-(3-morpholin-4-ylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline?
The InChIKey is KPOPGEAUGUGOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O5S/c23-22(24)18-15-16(28(25,26)21-9-2-1-3-10-21)5-6-17(18)19-7-4-8-20-11-13-27-14-12-20/h5-6,15,19H,1-4,7-14H2.
What are the key properties of N-(3-morpholin-4-ylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline?
N-(3-morpholin-4-ylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline has a molecular weight of 412.51 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline is sourced from PubChem (CID 4578832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).