4-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrobenzenesulfonamide

C15H23N5O6S — CID 67126431

IUPAC4-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrobenzenesulfonamide
SMILESCN(C)CC(=O)N1CCO[C@H](CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H23N5O6S/c1-18(2)10-15(21)19-5-6-26-11(9-19)8-17-13-4-3-12(27(16,24)25)7-14(13)20(22)23/h3-4,7,11,17H,5-6,8-10H2,1-2H3,(H2,16,24,25)/t11-/m1/s1
InChIKeyFTXWAHVZNJXVRL-LLVKDONJSA-N
MW401.45 g/mol
LogP-0.56
Rot. Bonds7

About 4-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrobenzenesulfonamide

4-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrobenzenesulfonamide (PubChem CID 67126431) has the molecular formula C15H23N5O6S and a molecular weight of 401.45 g/mol. Its IUPAC name is 4-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrobenzenesulfonamide
PubChem CID67126431
Molecular FormulaC15H23N5O6S
Molecular Weight401.45 g/mol
Exact Mass401.14
IUPAC Name4-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrobenzenesulfonamide
SMILESCN(C)CC(=O)N1CCO[C@H](CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H23N5O6S/c1-18(2)10-15(21)19-5-6-26-11(9-19)8-17-13-4-3-12(27(16,24)25)7-14(13)20(22)23/h3-4,7,11,17H,5-6,8-10H2,1-2H3,(H2,16,24,25)/t11-/m1/s1
InChIKeyFTXWAHVZNJXVRL-LLVKDONJSA-N
XLogP-0.56
TPSA148.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[4-(2-methylpropanoyl)morpholin-2-yl]propylamino]-3-nitrobenzenesulfonamide
CID 162424308
N-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-methylsulfonyl-2-nitroaniline
CID 95047975
(2R)-2-[(2-chloro-4-sulfamoylanilino)methyl]-N-ethyl-N-methylmorpholine-4-carboxamide
CID 124565593
4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-nitrobenzenesulfonamide
CID 7776848
tert-butyl (3R)-3-[(2-nitro-4-sulfamoylanilino)methyl]piperidine-1-carboxylate
CID 124565254
4-[[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]amino]-3-nitrobenzenesulfonamide;hydrochloride
CID 119639056
4-[(1,1-dihydroxythian-4-yl)methylamino]-3-nitrobenzenesulfonamide
CID 90410060
N,N-diethyl-3-nitro-4-(oxolan-2-ylmethylamino)benzenesulfonamide
CID 18074528
2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrolidin-1-ylsulfonylaniline
CID 9187100
3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)benzenesulfonamide
CID 147332606
4-morpholin-4-ylsulfonyl-2-nitro-N-[[(2R)-oxolan-2-yl]methyl]aniline
CID 9187073
4-[[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide
CID 24567105

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrobenzenesulfonamide (CID 67126431) is 4-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrobenzenesulfonamide is CN(C)CC(=O)N1CCO[C@H](CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1.
What is the InChIKey of 4-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrobenzenesulfonamide?
The InChIKey is FTXWAHVZNJXVRL-LLVKDONJSA-N. The full InChI is InChI=1S/C15H23N5O6S/c1-18(2)10-15(21)19-5-6-26-11(9-19)8-17-13-4-3-12(27(16,24)25)7-14(13)20(22)23/h3-4,7,11,17H,5-6,8-10H2,1-2H3,(H2,16,24,25)/t11-/m1/s1.
What are the key properties of 4-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrobenzenesulfonamide?
4-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrobenzenesulfonamide has a molecular weight of 401.45 g/mol, XLogP of -0.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 67126431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).