4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide

C18H21N3O5S — CID 9186405

IUPAC4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide
SMILESC[C@H]1CN(c2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])C[C@H](C)O1
InChIInChI=1S/C18H21N3O5S/c1-13-11-20(12-14(2)26-13)17-9-8-16(10-18(17)21(22)23)27(24,25)19-15-6-4-3-5-7-15/h3-10,13-14,19H,11-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyCOOMPLAGABFUAQ-KBPBESRZSA-N
MW391.45 g/mol
LogP3.01
Rot. Bonds5

About 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide

4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide (PubChem CID 9186405) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide
PubChem CID9186405
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide
SMILESC[C@H]1CN(c2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])C[C@H](C)O1
InChIInChI=1S/C18H21N3O5S/c1-13-11-20(12-14(2)26-13)17-9-8-16(10-18(17)21(22)23)27(24,25)19-15-6-4-3-5-7-15/h3-10,13-14,19H,11-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyCOOMPLAGABFUAQ-KBPBESRZSA-N
XLogP3.01
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.01
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

(2R,6R)-2,6-dimethyl-4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)morpholine
CID 8933248
(2R,6R)-2,6-dimethyl-4-(2-nitrophenyl)morpholine
CID 7210197
4-(1,4-diazepan-1-yl)-3-nitro-N-phenylbenzenesulfonamide;hydrochloride
CID 22272566
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitroaniline
CID 26597523
1-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid
CID 3833877
4-[2-(furan-2-yl)morpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide
CID 133347046
4-(3-anilinopiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 133363179
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245651
2,6-dimethyl-4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine
CID 3911191
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245653
[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]methanol
CID 28963407
N-(3-methoxyphenyl)-4-(3-methylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 174436859

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide?
The IUPAC name of 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide (CID 9186405) is 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide is C[C@H]1CN(c2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])C[C@H](C)O1.
What is the InChIKey of 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide?
The InChIKey is COOMPLAGABFUAQ-KBPBESRZSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-13-11-20(12-14(2)26-13)17-9-8-16(10-18(17)21(22)23)27(24,25)19-15-6-4-3-5-7-15/h3-10,13-14,19H,11-12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide?
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide has a molecular weight of 391.45 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 9186405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).