4-(5-isocyanato-2-methylphenyl)sulfonylmorpholine

C12H14N2O4S — CID 169354432

IUPAC4-(5-isocyanato-2-methylphenyl)sulfonylmorpholine
SMILESCc1ccc(N=C=O)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C12H14N2O4S/c1-10-2-3-11(13-9-15)8-12(10)19(16,17)14-4-6-18-7-5-14/h2-3,8H,4-7H2,1H3
InChIKeyAQPWBNOMQZUCSQ-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.98
Rot. Bonds3

About 4-(5-isocyanato-2-methylphenyl)sulfonylmorpholine

4-(5-isocyanato-2-methylphenyl)sulfonylmorpholine (PubChem CID 169354432) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 4-(5-isocyanato-2-methylphenyl)sulfonylmorpholine.

Molecular Properties

Compound Name4-(5-isocyanato-2-methylphenyl)sulfonylmorpholine
PubChem CID169354432
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name4-(5-isocyanato-2-methylphenyl)sulfonylmorpholine
SMILESCc1ccc(N=C=O)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C12H14N2O4S/c1-10-2-3-11(13-9-15)8-12(10)19(16,17)14-4-6-18-7-5-14/h2-3,8H,4-7H2,1H3
InChIKeyAQPWBNOMQZUCSQ-UHFFFAOYSA-N
XLogP0.98
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 3668064
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-thiophen-2-ylmethanimine
CID 3579489
(4-methyl-3-morpholin-4-ylsulfonylphenyl)boronic acid
CID 91759049
4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylmorpholine
CID 1097196
4-(2,4-dichloro-5-methylphenyl)sulfonylmorpholine
CID 775833
4-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]morpholine
CID 46390373
(4-methyl-3-morpholin-4-ylsulfonylphenyl)thiourea
CID 169358512
3-[4-methyl-3-(1,4-oxazepan-4-ylsulfonyl)phenyl]prop-2-yn-1-amine
CID 62967135
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylmorpholine
CID 53054322
N,N-diethyl-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 26583598
2-chloro-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3409401
4-[(4-methyl-3-morpholin-4-ylsulfonylanilino)methyl]benzonitrile
CID 27056917

Frequently Asked Questions

What is the IUPAC name of 4-(5-isocyanato-2-methylphenyl)sulfonylmorpholine?
The IUPAC name of 4-(5-isocyanato-2-methylphenyl)sulfonylmorpholine (CID 169354432) is 4-(5-isocyanato-2-methylphenyl)sulfonylmorpholine.
What is the SMILES notation for 4-(5-isocyanato-2-methylphenyl)sulfonylmorpholine?
The canonical SMILES for 4-(5-isocyanato-2-methylphenyl)sulfonylmorpholine is Cc1ccc(N=C=O)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 4-(5-isocyanato-2-methylphenyl)sulfonylmorpholine?
The InChIKey is AQPWBNOMQZUCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-10-2-3-11(13-9-15)8-12(10)19(16,17)14-4-6-18-7-5-14/h2-3,8H,4-7H2,1H3.
What are the key properties of 4-(5-isocyanato-2-methylphenyl)sulfonylmorpholine?
4-(5-isocyanato-2-methylphenyl)sulfonylmorpholine has a molecular weight of 282.32 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-isocyanato-2-methylphenyl)sulfonylmorpholine is sourced from PubChem (CID 169354432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).