N-ethyl-4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide

C20H25N3O6S — CID 97248157

IUPACN-ethyl-4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCOC[C@@H]2CCO)c([N+](=O)[O-])c1
InChIInChI=1S/C20H25N3O6S/c1-2-22(16-6-4-3-5-7-16)30(27,28)18-8-9-19(20(14-18)23(25)26)21-11-13-29-15-17(21)10-12-24/h3-9,14,17,24H,2,10-13,15H2,1H3/t17-/m0/s1
InChIKeyGEWXQZGTPXSGPU-KRWDZBQOSA-N
MW435.50 g/mol
LogP2.40
Rot. Bonds8

About N-ethyl-4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide

N-ethyl-4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide (PubChem CID 97248157) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is N-ethyl-4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide
PubChem CID97248157
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC NameN-ethyl-4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCOC[C@@H]2CCO)c([N+](=O)[O-])c1
InChIInChI=1S/C20H25N3O6S/c1-2-22(16-6-4-3-5-7-16)30(27,28)18-8-9-19(20(14-18)23(25)26)21-11-13-29-15-17(21)10-12-24/h3-9,14,17,24H,2,10-13,15H2,1H3/t17-/m0/s1
InChIKeyGEWXQZGTPXSGPU-KRWDZBQOSA-N
XLogP2.40
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
CID 124737598
[4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitrophenyl]-phenylmethanone
CID 97248149
1-[4-[ethyl(phenyl)sulfamoyl]-2-nitrophenyl]piperidine-4-carboxamide
CID 55346674
N-ethyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitro-N-phenylbenzenesulfonamide
CID 133344495
4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
CID 5019418
(1R)-1-[4-(3-ethylmorpholin-4-yl)-3-nitrophenyl]ethanol
CID 63370957
N-ethyl-4-nitro-N-phenylbenzenesulfonamide
CID 779735
methyl 4-fluoro-5-[3-(2-hydroxyethyl)morpholin-4-yl]-2-nitrobenzoate
CID 175884079
4-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methylamino]-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
CID 52500858
4-[(3R)-3-benzylmorpholin-4-yl]-N-methyl-3-nitrobenzamide
CID 97221905
ethyl 2-[4-[ethyl(phenyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate
CID 26471860
N-ethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 78885381

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide?
The IUPAC name of N-ethyl-4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide (CID 97248157) is N-ethyl-4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-ethyl-4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide?
The canonical SMILES for N-ethyl-4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide is CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCOC[C@@H]2CCO)c([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide?
The InChIKey is GEWXQZGTPXSGPU-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-2-22(16-6-4-3-5-7-16)30(27,28)18-8-9-19(20(14-18)23(25)26)21-11-13-29-15-17(21)10-12-24/h3-9,14,17,24H,2,10-13,15H2,1H3/t17-/m0/s1.
What are the key properties of N-ethyl-4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide?
N-ethyl-4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide has a molecular weight of 435.50 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 97248157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).