4-[3-[4-(2-methylpropanoyl)morpholin-2-yl]propylamino]-3-nitrobenzenesulfonamide

C17H26N4O6S — CID 162424308

IUPAC4-[3-[4-(2-methylpropanoyl)morpholin-2-yl]propylamino]-3-nitrobenzenesulfonamide
SMILESCC(C)C(=O)N1CCOC(CCCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C17H26N4O6S/c1-12(2)17(22)20-8-9-27-13(11-20)4-3-7-19-15-6-5-14(28(18,25)26)10-16(15)21(23)24/h5-6,10,12-13,19H,3-4,7-9,11H2,1-2H3,(H2,18,25,26)
InChIKeyALWHSDQZXHUVDC-UHFFFAOYSA-N
MW414.48 g/mol
LogP1.32
Rot. Bonds8

About 4-[3-[4-(2-methylpropanoyl)morpholin-2-yl]propylamino]-3-nitrobenzenesulfonamide

4-[3-[4-(2-methylpropanoyl)morpholin-2-yl]propylamino]-3-nitrobenzenesulfonamide (PubChem CID 162424308) has the molecular formula C17H26N4O6S and a molecular weight of 414.48 g/mol. Its IUPAC name is 4-[3-[4-(2-methylpropanoyl)morpholin-2-yl]propylamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[3-[4-(2-methylpropanoyl)morpholin-2-yl]propylamino]-3-nitrobenzenesulfonamide
PubChem CID162424308
Molecular FormulaC17H26N4O6S
Molecular Weight414.48 g/mol
Exact Mass414.16
IUPAC Name4-[3-[4-(2-methylpropanoyl)morpholin-2-yl]propylamino]-3-nitrobenzenesulfonamide
SMILESCC(C)C(=O)N1CCOC(CCCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C17H26N4O6S/c1-12(2)17(22)20-8-9-27-13(11-20)4-3-7-19-15-6-5-14(28(18,25)26)10-16(15)21(23)24/h5-6,10,12-13,19H,3-4,7-9,11H2,1-2H3,(H2,18,25,26)
InChIKeyALWHSDQZXHUVDC-UHFFFAOYSA-N
XLogP1.32
TPSA144.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 51.32
H-Bond Donors ≤ 52
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

4-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrobenzenesulfonamide
CID 67126431
4-(3-methylbutylamino)-3-nitrobenzenesulfonamide
CID 26471070
4-(3-methylsulfanylpropylamino)-3-nitrobenzenesulfonamide
CID 67226820
3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonamide
CID 4841098
4-fluoro-3-nitrobenzenesulfonamide;4-(3-morpholin-4-ylpropylamino)-3-nitrobenzenesulfonamide
CID 87316206
tert-butyl (3R)-3-[(2-nitro-4-sulfamoylanilino)methyl]piperidine-1-carboxylate
CID 124565254
2-methyl-1-[(2R)-2-(4-methylpentyl)morpholin-4-yl]propan-1-one
CID 95225161
4-[[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]amino]-3-nitrobenzenesulfonamide;hydrochloride
CID 119639056
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrobenzenesulfonamide
CID 133347499
N-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-methylsulfonyl-2-nitroaniline
CID 95047975
4-[[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide
CID 119469474

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-methylpropanoyl)morpholin-2-yl]propylamino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[3-[4-(2-methylpropanoyl)morpholin-2-yl]propylamino]-3-nitrobenzenesulfonamide (CID 162424308) is 4-[3-[4-(2-methylpropanoyl)morpholin-2-yl]propylamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[3-[4-(2-methylpropanoyl)morpholin-2-yl]propylamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[3-[4-(2-methylpropanoyl)morpholin-2-yl]propylamino]-3-nitrobenzenesulfonamide is CC(C)C(=O)N1CCOC(CCCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1.
What is the InChIKey of 4-[3-[4-(2-methylpropanoyl)morpholin-2-yl]propylamino]-3-nitrobenzenesulfonamide?
The InChIKey is ALWHSDQZXHUVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O6S/c1-12(2)17(22)20-8-9-27-13(11-20)4-3-7-19-15-6-5-14(28(18,25)26)10-16(15)21(23)24/h5-6,10,12-13,19H,3-4,7-9,11H2,1-2H3,(H2,18,25,26).
What are the key properties of 4-[3-[4-(2-methylpropanoyl)morpholin-2-yl]propylamino]-3-nitrobenzenesulfonamide?
4-[3-[4-(2-methylpropanoyl)morpholin-2-yl]propylamino]-3-nitrobenzenesulfonamide has a molecular weight of 414.48 g/mol, XLogP of 1.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-methylpropanoyl)morpholin-2-yl]propylamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 162424308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).