(4-methoxyphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate

C18H18ClNO6S — CID 42993326

IUPAC(4-methoxyphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(OC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C18H18ClNO6S/c1-24-14-3-5-15(6-4-14)26-18(21)13-2-7-16(19)17(12-13)27(22,23)20-8-10-25-11-9-20/h2-7,12H,8-11H2,1H3
InChIKeySUIMWQGYOGEYSZ-UHFFFAOYSA-N
MW411.86 g/mol
LogP2.59
Rot. Bonds5

About (4-methoxyphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate

(4-methoxyphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 42993326) has the molecular formula C18H18ClNO6S and a molecular weight of 411.86 g/mol. Its IUPAC name is (4-methoxyphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-methoxyphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID42993326
Molecular FormulaC18H18ClNO6S
Molecular Weight411.86 g/mol
Exact Mass411.05
IUPAC Name(4-methoxyphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(OC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C18H18ClNO6S/c1-24-14-3-5-15(6-4-14)26-18(21)13-2-7-16(19)17(12-13)27(22,23)20-8-10-25-11-9-20/h2-7,12H,8-11H2,1H3
InChIKeySUIMWQGYOGEYSZ-UHFFFAOYSA-N
XLogP2.59
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.86
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-bromophenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 1124157
methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 779077
(4-methoxyphenyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 18207366
(4-chlorophenyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 1079076
(3-carbamoylphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 55642988
(4-methoxycarbonylphenyl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2634024
(4-methoxycarbonylphenyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 3920554
(4-acetylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2679233
(4-nitrophenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 1379134
naphthalen-2-yl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 2677401
(2-amino-2-oxoethyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 7667130
4-chloro-N,N-dimethyl-3-morpholin-4-ylsulfonylbenzamide
CID 1092795

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (4-methoxyphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate (CID 42993326) is (4-methoxyphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (4-methoxyphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (4-methoxyphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate is COc1ccc(OC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1.
What is the InChIKey of (4-methoxyphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is SUIMWQGYOGEYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO6S/c1-24-14-3-5-15(6-4-14)26-18(21)13-2-7-16(19)17(12-13)27(22,23)20-8-10-25-11-9-20/h2-7,12H,8-11H2,1H3.
What are the key properties of (4-methoxyphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate?
(4-methoxyphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 411.86 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 42993326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).