2-morpholin-4-ylsulfonyl-4-nitro-N-(3-phenylpropyl)aniline

C19H23N3O5S — CID 3135567

IUPAC2-morpholin-4-ylsulfonyl-4-nitro-N-(3-phenylpropyl)aniline
SMILESO=[N+]([O-])c1ccc(NCCCc2ccccc2)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H23N3O5S/c23-22(24)17-8-9-18(20-10-4-7-16-5-2-1-3-6-16)19(15-17)28(25,26)21-11-13-27-14-12-21/h1-3,5-6,8-9,15,20H,4,7,10-14H2
InChIKeySCMVOMFDLKMGLK-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.66
Rot. Bonds8

About 2-morpholin-4-ylsulfonyl-4-nitro-N-(3-phenylpropyl)aniline

2-morpholin-4-ylsulfonyl-4-nitro-N-(3-phenylpropyl)aniline (PubChem CID 3135567) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-morpholin-4-ylsulfonyl-4-nitro-N-(3-phenylpropyl)aniline.

Molecular Properties

Compound Name2-morpholin-4-ylsulfonyl-4-nitro-N-(3-phenylpropyl)aniline
PubChem CID3135567
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name2-morpholin-4-ylsulfonyl-4-nitro-N-(3-phenylpropyl)aniline
SMILESO=[N+]([O-])c1ccc(NCCCc2ccccc2)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H23N3O5S/c23-22(24)17-8-9-18(20-10-4-7-16-5-2-1-3-6-16)19(15-17)28(25,26)21-11-13-27-14-12-21/h1-3,5-6,8-9,15,20H,4,7,10-14H2
InChIKeySCMVOMFDLKMGLK-UHFFFAOYSA-N
XLogP2.66
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.66
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

N-(1,3-diphenylpropan-2-ylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 4073107
N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 71923730
N-(benzylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 5176460
N-[(1R)-2-methyl-1-phenylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 25386671
N-[2-(3-fluorophenyl)ethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 34044359
2-morpholin-4-ylsulfonyl-4-nitro-N-[(2-nitrophenyl)methylideneamino]aniline
CID 3910260
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 25386677
4-(2-ethyl-5-nitrophenyl)sulfonylmorpholine
CID 47454150
N'-naphthalen-1-yl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)ethane-1,2-diamine
CID 4789527
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 75455191
2-[(E)-[(2-morpholin-4-ylsulfonyl-4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 135678967
N-(4-methylcyclohexyl)-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 46797878

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylsulfonyl-4-nitro-N-(3-phenylpropyl)aniline?
The IUPAC name of 2-morpholin-4-ylsulfonyl-4-nitro-N-(3-phenylpropyl)aniline (CID 3135567) is 2-morpholin-4-ylsulfonyl-4-nitro-N-(3-phenylpropyl)aniline.
What is the SMILES notation for 2-morpholin-4-ylsulfonyl-4-nitro-N-(3-phenylpropyl)aniline?
The canonical SMILES for 2-morpholin-4-ylsulfonyl-4-nitro-N-(3-phenylpropyl)aniline is O=[N+]([O-])c1ccc(NCCCc2ccccc2)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 2-morpholin-4-ylsulfonyl-4-nitro-N-(3-phenylpropyl)aniline?
The InChIKey is SCMVOMFDLKMGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c23-22(24)17-8-9-18(20-10-4-7-16-5-2-1-3-6-16)19(15-17)28(25,26)21-11-13-27-14-12-21/h1-3,5-6,8-9,15,20H,4,7,10-14H2.
What are the key properties of 2-morpholin-4-ylsulfonyl-4-nitro-N-(3-phenylpropyl)aniline?
2-morpholin-4-ylsulfonyl-4-nitro-N-(3-phenylpropyl)aniline has a molecular weight of 405.48 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylsulfonyl-4-nitro-N-(3-phenylpropyl)aniline is sourced from PubChem (CID 3135567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).