(2-chloro-5-methylphenyl) 4-morpholin-4-ylsulfonylbenzoate

C18H18ClNO5S — CID 7749830

IUPAC(2-chloro-5-methylphenyl) 4-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(Cl)c(OC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1
InChIInChI=1S/C18H18ClNO5S/c1-13-2-7-16(19)17(12-13)25-18(21)14-3-5-15(6-4-14)26(22,23)20-8-10-24-11-9-20/h2-7,12H,8-11H2,1H3
InChIKeyBWINJRFKPSGQPM-UHFFFAOYSA-N
MW395.86 g/mol
LogP2.89
Rot. Bonds4

About (2-chloro-5-methylphenyl) 4-morpholin-4-ylsulfonylbenzoate

(2-chloro-5-methylphenyl) 4-morpholin-4-ylsulfonylbenzoate (PubChem CID 7749830) has the molecular formula C18H18ClNO5S and a molecular weight of 395.86 g/mol. Its IUPAC name is (2-chloro-5-methylphenyl) 4-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2-chloro-5-methylphenyl) 4-morpholin-4-ylsulfonylbenzoate
PubChem CID7749830
Molecular FormulaC18H18ClNO5S
Molecular Weight395.86 g/mol
Exact Mass395.06
IUPAC Name(2-chloro-5-methylphenyl) 4-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(Cl)c(OC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1
InChIInChI=1S/C18H18ClNO5S/c1-13-2-7-16(19)17(12-13)25-18(21)14-3-5-15(6-4-14)26(22,23)20-8-10-24-11-9-20/h2-7,12H,8-11H2,1H3
InChIKeyBWINJRFKPSGQPM-UHFFFAOYSA-N
XLogP2.89
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-5-methylphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2673628
methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 779059
(2-chloro-5-methylphenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2673663
4-[3-[(2-chloro-5-methylphenoxy)methyl]phenyl]sulfonylmorpholine
CID 9354119
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
(3-morpholin-4-ylsulfonylphenyl)methyl 4-methylbenzoate
CID 7696448
methyl 4-[(5-morpholin-4-ylsulfonyl-2,3-dihydroindol-1-yl)methyl]benzoate
CID 26568720
(3-fluorophenyl) 4-morpholin-4-ylsulfonylbenzoate
CID 8779251
2-(4-methylphenoxy)ethyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 2495575
(2-bromophenyl) 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 1127061
(2,4-dimethylphenyl) 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 51230938
methyl 3-[(2-chloro-5-morpholin-4-ylsulfonylbenzoyl)amino]-4-methylbenzoate
CID 26198212

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methylphenyl) 4-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (2-chloro-5-methylphenyl) 4-morpholin-4-ylsulfonylbenzoate (CID 7749830) is (2-chloro-5-methylphenyl) 4-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (2-chloro-5-methylphenyl) 4-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (2-chloro-5-methylphenyl) 4-morpholin-4-ylsulfonylbenzoate is Cc1ccc(Cl)c(OC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1.
What is the InChIKey of (2-chloro-5-methylphenyl) 4-morpholin-4-ylsulfonylbenzoate?
The InChIKey is BWINJRFKPSGQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO5S/c1-13-2-7-16(19)17(12-13)25-18(21)14-3-5-15(6-4-14)26(22,23)20-8-10-24-11-9-20/h2-7,12H,8-11H2,1H3.
What are the key properties of (2-chloro-5-methylphenyl) 4-morpholin-4-ylsulfonylbenzoate?
(2-chloro-5-methylphenyl) 4-morpholin-4-ylsulfonylbenzoate has a molecular weight of 395.86 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methylphenyl) 4-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 7749830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).