4-morpholin-4-ylsulfonyl-2-nitro-N-pentylaniline

C15H23N3O5S — CID 40714555

IUPAC4-morpholin-4-ylsulfonyl-2-nitro-N-pentylaniline
SMILESCCCCCNc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O5S/c1-2-3-4-7-16-14-6-5-13(12-15(14)18(19)20)24(21,22)17-8-10-23-11-9-17/h5-6,12,16H,2-4,7-11H2,1H3
InChIKeyZDVGICTYGMRBSA-UHFFFAOYSA-N
MW357.43 g/mol
LogP2.22
Rot. Bonds8

About 4-morpholin-4-ylsulfonyl-2-nitro-N-pentylaniline

4-morpholin-4-ylsulfonyl-2-nitro-N-pentylaniline (PubChem CID 40714555) has the molecular formula C15H23N3O5S and a molecular weight of 357.43 g/mol. Its IUPAC name is 4-morpholin-4-ylsulfonyl-2-nitro-N-pentylaniline.

Molecular Properties

Compound Name4-morpholin-4-ylsulfonyl-2-nitro-N-pentylaniline
PubChem CID40714555
Molecular FormulaC15H23N3O5S
Molecular Weight357.43 g/mol
Exact Mass357.14
IUPAC Name4-morpholin-4-ylsulfonyl-2-nitro-N-pentylaniline
SMILESCCCCCNc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O5S/c1-2-3-4-7-16-14-6-5-13(12-15(14)18(19)20)24(21,22)17-8-10-23-11-9-17/h5-6,12,16H,2-4,7-11H2,1H3
InChIKeyZDVGICTYGMRBSA-UHFFFAOYSA-N
XLogP2.22
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-pentylaniline
CID 9186311
3-nitro-4-(nonadecylamino)benzenesulfonic acid
CID 86063844
2-nitro-4-[3-nitro-4-(pentylamino)phenyl]sulfonyl-N-pentylaniline
CID 635447
N-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 2867352
sodium 4-(dodecylamino)-3-nitrobenzenesulfonate
CID 45049270
3-nitro-4-(octadecylamino)benzenesulfonyl chloride
CID 4155410
(2R)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 95329271
(2S)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 95329270
4-morpholin-4-ylsulfonyl-2-nitro-N-[[(2R)-oxolan-2-yl]methyl]aniline
CID 9187073
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
N-butyl-N-ethyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 26472283
4-morpholin-4-ylsulfonyl-2-nitro-N-[(1-phenylcyclopropyl)methyl]aniline
CID 46683945

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-ylsulfonyl-2-nitro-N-pentylaniline?
The IUPAC name of 4-morpholin-4-ylsulfonyl-2-nitro-N-pentylaniline (CID 40714555) is 4-morpholin-4-ylsulfonyl-2-nitro-N-pentylaniline.
What is the SMILES notation for 4-morpholin-4-ylsulfonyl-2-nitro-N-pentylaniline?
The canonical SMILES for 4-morpholin-4-ylsulfonyl-2-nitro-N-pentylaniline is CCCCCNc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-morpholin-4-ylsulfonyl-2-nitro-N-pentylaniline?
The InChIKey is ZDVGICTYGMRBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O5S/c1-2-3-4-7-16-14-6-5-13(12-15(14)18(19)20)24(21,22)17-8-10-23-11-9-17/h5-6,12,16H,2-4,7-11H2,1H3.
What are the key properties of 4-morpholin-4-ylsulfonyl-2-nitro-N-pentylaniline?
4-morpholin-4-ylsulfonyl-2-nitro-N-pentylaniline has a molecular weight of 357.43 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-ylsulfonyl-2-nitro-N-pentylaniline is sourced from PubChem (CID 40714555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).