4-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,2,6-trimethylmorpholine

C14H19ClN2O5S — CID 48629705

IUPAC4-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,2,6-trimethylmorpholine
SMILESCc1c(Cl)cc(S(=O)(=O)N2CC(C)OC(C)(C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19ClN2O5S/c1-9-7-16(8-14(3,4)22-9)23(20,21)11-5-12(15)10(2)13(6-11)17(18)19/h5-6,9H,7-8H2,1-4H3
InChIKeyPEVXEEMZJXFQFE-UHFFFAOYSA-N
MW362.84 g/mol
LogP2.74
Rot. Bonds3

About 4-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,2,6-trimethylmorpholine

4-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,2,6-trimethylmorpholine (PubChem CID 48629705) has the molecular formula C14H19ClN2O5S and a molecular weight of 362.84 g/mol. Its IUPAC name is 4-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,2,6-trimethylmorpholine.

Molecular Properties

Compound Name4-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,2,6-trimethylmorpholine
PubChem CID48629705
Molecular FormulaC14H19ClN2O5S
Molecular Weight362.84 g/mol
Exact Mass362.07
IUPAC Name4-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,2,6-trimethylmorpholine
SMILESCc1c(Cl)cc(S(=O)(=O)N2CC(C)OC(C)(C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19ClN2O5S/c1-9-7-16(8-14(3,4)22-9)23(20,21)11-5-12(15)10(2)13(6-11)17(18)19/h5-6,9H,7-8H2,1-4H3
InChIKeyPEVXEEMZJXFQFE-UHFFFAOYSA-N
XLogP2.74
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(5,6-dichloro-3-pyridinyl)sulfonyl]-2,2,6-trimethylmorpholine
CID 64608987
(4aS,8aS)-2-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11933547
3-chloro-5-(2,2,6-trimethylmorpholin-4-yl)sulfonylpyridin-2-amine
CID 64602066
(2S,6S)-4-(3,4-dimethyl-5-nitrophenyl)sulfonyl-2,6-dimethylmorpholine
CID 7574320
4-[4-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]sulfonylmorpholine
CID 55572820
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
CID 119962942
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylic acid
CID 45290860
1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 119977464
1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 120582971
4-(benzenesulfonyl)-2,2,6-trimethylmorpholine
CID 47429979
4-(4-ethylsulfonylphenyl)sulfonyl-2,2,6-trimethylmorpholine
CID 48629637
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine
CID 120726084

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,2,6-trimethylmorpholine?
The IUPAC name of 4-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,2,6-trimethylmorpholine (CID 48629705) is 4-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,2,6-trimethylmorpholine.
What is the SMILES notation for 4-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,2,6-trimethylmorpholine?
The canonical SMILES for 4-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,2,6-trimethylmorpholine is Cc1c(Cl)cc(S(=O)(=O)N2CC(C)OC(C)(C)C2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,2,6-trimethylmorpholine?
The InChIKey is PEVXEEMZJXFQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O5S/c1-9-7-16(8-14(3,4)22-9)23(20,21)11-5-12(15)10(2)13(6-11)17(18)19/h5-6,9H,7-8H2,1-4H3.
What are the key properties of 4-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,2,6-trimethylmorpholine?
4-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,2,6-trimethylmorpholine has a molecular weight of 362.84 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,2,6-trimethylmorpholine is sourced from PubChem (CID 48629705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).