4-(4-chloro-3-nitrophenyl)sulfonyl-2,5-dimethylmorpholine

C12H15ClN2O5S — CID 43544676

IUPAC4-(4-chloro-3-nitrophenyl)sulfonyl-2,5-dimethylmorpholine
SMILESCC1CN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(C)CO1
InChIInChI=1S/C12H15ClN2O5S/c1-8-7-20-9(2)6-14(8)21(18,19)10-3-4-11(13)12(5-10)15(16)17/h3-5,8-9H,6-7H2,1-2H3
InChIKeyYLSRWGKUQNYHAS-UHFFFAOYSA-N
MW334.78 g/mol
LogP2.05
Rot. Bonds3

About 4-(4-chloro-3-nitrophenyl)sulfonyl-2,5-dimethylmorpholine

4-(4-chloro-3-nitrophenyl)sulfonyl-2,5-dimethylmorpholine (PubChem CID 43544676) has the molecular formula C12H15ClN2O5S and a molecular weight of 334.78 g/mol. Its IUPAC name is 4-(4-chloro-3-nitrophenyl)sulfonyl-2,5-dimethylmorpholine.

Molecular Properties

Compound Name4-(4-chloro-3-nitrophenyl)sulfonyl-2,5-dimethylmorpholine
PubChem CID43544676
Molecular FormulaC12H15ClN2O5S
Molecular Weight334.78 g/mol
Exact Mass334.04
IUPAC Name4-(4-chloro-3-nitrophenyl)sulfonyl-2,5-dimethylmorpholine
SMILESCC1CN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(C)CO1
InChIInChI=1S/C12H15ClN2O5S/c1-8-7-20-9(2)6-14(8)21(18,19)10-3-4-11(13)12(5-10)15(16)17/h3-5,8-9H,6-7H2,1-2H3
InChIKeyYLSRWGKUQNYHAS-UHFFFAOYSA-N
XLogP2.05
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 52.05
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-chloro-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide
CID 3689032
Benzenesulfonamide, 4-chloro-N,N-dimethyl-3-nitro-
CID 67300
4-chloro-N,N-diethyl-3-nitrobenzenesulfonamide
CID 2833646
1-[(4-Chloro-3-nitrophenyl)sulfonyl]-4-methylpiperazine
CID 2842419
2-Chloro-5-(morpholine-4-sulfonyl)aniline
CID 3431157
4-((2-Chloro-5-nitrophenyl)sulfonyl)morpholine
CID 3688337
4-chloro-N-[3-(morpholin-4-yl)propyl]-3-nitrobenzene-1-sulfonamide hydrochloride
CID 15945419
1-(4-Chloro-3-nitrobenzenesulfonyl)azepane
CID 3114950
4-chloro-3-nitro-N,N-di(propan-2-yl)benzenesulfonamide
CID 44297089
1-(4-Chloro-3-nitrobenzenesulfonyl)pyrrolidine
CID 2768393
N,N-dibutyl-4-chloro-3-nitrobenzenesulfonamide
CID 5323285
4-Chloro-N,N-bis-(2-methoxy-ethyl)-3-nitro-benzenesulfonamide
CID 44296991

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-nitrophenyl)sulfonyl-2,5-dimethylmorpholine?
The IUPAC name of 4-(4-chloro-3-nitrophenyl)sulfonyl-2,5-dimethylmorpholine (CID 43544676) is 4-(4-chloro-3-nitrophenyl)sulfonyl-2,5-dimethylmorpholine.
What is the SMILES notation for 4-(4-chloro-3-nitrophenyl)sulfonyl-2,5-dimethylmorpholine?
The canonical SMILES for 4-(4-chloro-3-nitrophenyl)sulfonyl-2,5-dimethylmorpholine is CC1CN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(C)CO1.
What is the InChIKey of 4-(4-chloro-3-nitrophenyl)sulfonyl-2,5-dimethylmorpholine?
The InChIKey is YLSRWGKUQNYHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O5S/c1-8-7-20-9(2)6-14(8)21(18,19)10-3-4-11(13)12(5-10)15(16)17/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 4-(4-chloro-3-nitrophenyl)sulfonyl-2,5-dimethylmorpholine?
4-(4-chloro-3-nitrophenyl)sulfonyl-2,5-dimethylmorpholine has a molecular weight of 334.78 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-nitrophenyl)sulfonyl-2,5-dimethylmorpholine is sourced from PubChem (CID 43544676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).