3-(2-methyl-6-phenylmorpholin-4-yl)-5-nitrobenzenesulfonamide

C17H19N3O5S — CID 133274565

IUPAC3-(2-methyl-6-phenylmorpholin-4-yl)-5-nitrobenzenesulfonamide
SMILESCC1CN(c2cc([N+](=O)[O-])cc(S(N)(=O)=O)c2)CC(c2ccccc2)O1
InChIInChI=1S/C17H19N3O5S/c1-12-10-19(11-17(25-12)13-5-3-2-4-6-13)14-7-15(20(21)22)9-16(8-14)26(18,23)24/h2-9,12,17H,10-11H2,1H3,(H2,18,23,24)
InChIKeyUJOPKFRRTWRQNR-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.21
Rot. Bonds4

About 3-(2-methyl-6-phenylmorpholin-4-yl)-5-nitrobenzenesulfonamide

3-(2-methyl-6-phenylmorpholin-4-yl)-5-nitrobenzenesulfonamide (PubChem CID 133274565) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is 3-(2-methyl-6-phenylmorpholin-4-yl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-(2-methyl-6-phenylmorpholin-4-yl)-5-nitrobenzenesulfonamide
PubChem CID133274565
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name3-(2-methyl-6-phenylmorpholin-4-yl)-5-nitrobenzenesulfonamide
SMILESCC1CN(c2cc([N+](=O)[O-])cc(S(N)(=O)=O)c2)CC(c2ccccc2)O1
InChIInChI=1S/C17H19N3O5S/c1-12-10-19(11-17(25-12)13-5-3-2-4-6-13)14-7-15(20(21)22)9-16(8-14)26(18,23)24/h2-9,12,17H,10-11H2,1H3,(H2,18,23,24)
InChIKeyUJOPKFRRTWRQNR-UHFFFAOYSA-N
XLogP2.21
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2S,6S)-2-methyl-4-(4-nitrophenyl)sulfonyl-6-phenylmorpholine
CID 95220723
4-[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]-3-nitrobenzenesulfonamide
CID 133330409
3-(2,6-dimethylmorpholin-4-yl)-5-nitroaniline
CID 80764863
2-(2-methyl-6-phenylmorpholin-4-yl)-5-nitropyridine-3-carboxamide
CID 133274548
3-(2,6-dimethylmorpholin-4-yl)-N-methyl-5-nitroaniline
CID 80763894
2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzenesulfonamide
CID 78782987
3-[4-(2-methylpropyl)piperidin-1-yl]-5-nitrobenzenesulfonamide
CID 133363027
2-(4-fluorophenyl)-6-methyl-4-(3-nitrophenyl)sulfonylmorpholine
CID 110369292
(2R,6R)-2,6-dimethyl-4-(4-nitrophenyl)morpholine
CID 7062388
3-nitro-5-(4-pyrazol-1-ylpiperidin-1-yl)benzenesulfonamide
CID 133277912
3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-5-nitrobenzenesulfonamide
CID 97076301
(2R,6S)-2,4,6-triphenylmorpholine
CID 102292623

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-6-phenylmorpholin-4-yl)-5-nitrobenzenesulfonamide?
The IUPAC name of 3-(2-methyl-6-phenylmorpholin-4-yl)-5-nitrobenzenesulfonamide (CID 133274565) is 3-(2-methyl-6-phenylmorpholin-4-yl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-(2-methyl-6-phenylmorpholin-4-yl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-(2-methyl-6-phenylmorpholin-4-yl)-5-nitrobenzenesulfonamide is CC1CN(c2cc([N+](=O)[O-])cc(S(N)(=O)=O)c2)CC(c2ccccc2)O1.
What is the InChIKey of 3-(2-methyl-6-phenylmorpholin-4-yl)-5-nitrobenzenesulfonamide?
The InChIKey is UJOPKFRRTWRQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-12-10-19(11-17(25-12)13-5-3-2-4-6-13)14-7-15(20(21)22)9-16(8-14)26(18,23)24/h2-9,12,17H,10-11H2,1H3,(H2,18,23,24).
What are the key properties of 3-(2-methyl-6-phenylmorpholin-4-yl)-5-nitrobenzenesulfonamide?
3-(2-methyl-6-phenylmorpholin-4-yl)-5-nitrobenzenesulfonamide has a molecular weight of 377.42 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-6-phenylmorpholin-4-yl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 133274565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).