(3-morpholin-4-ylsulfonylphenyl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate

C22H28N2O7S2 — CID 42978879

IUPAC(3-morpholin-4-ylsulfonylphenyl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
SMILESCC(C)N(C)S(=O)(=O)c1cccc(C(=O)OCc2cccc(S(=O)(=O)N3CCOCC3)c2)c1
InChIInChI=1S/C22H28N2O7S2/c1-17(2)23(3)32(26,27)21-9-5-7-19(15-21)22(25)31-16-18-6-4-8-20(14-18)33(28,29)24-10-12-30-13-11-24/h4-9,14-15,17H,10-13,16H2,1-3H3
InChIKeyLCHZTJOZRLFDQY-UHFFFAOYSA-N
MW496.61 g/mol
LogP2.09
Rot. Bonds8

About (3-morpholin-4-ylsulfonylphenyl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate

(3-morpholin-4-ylsulfonylphenyl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate (PubChem CID 42978879) has the molecular formula C22H28N2O7S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is (3-morpholin-4-ylsulfonylphenyl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(3-morpholin-4-ylsulfonylphenyl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
PubChem CID42978879
Molecular FormulaC22H28N2O7S2
Molecular Weight496.61 g/mol
Exact Mass496.13
IUPAC Name(3-morpholin-4-ylsulfonylphenyl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
SMILESCC(C)N(C)S(=O)(=O)c1cccc(C(=O)OCc2cccc(S(=O)(=O)N3CCOCC3)c2)c1
InChIInChI=1S/C22H28N2O7S2/c1-17(2)23(3)32(26,27)21-9-5-7-19(15-21)22(25)31-16-18-6-4-8-20(14-18)33(28,29)24-10-12-30-13-11-24/h4-9,14-15,17H,10-13,16H2,1-3H3
InChIKeyLCHZTJOZRLFDQY-UHFFFAOYSA-N
XLogP2.09
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-morpholin-4-ylsulfonylphenyl)methyl 4-(dimethylamino)benzoate
CID 7668490
(3-morpholin-4-ylsulfonylphenyl)methyl 4-methylbenzoate
CID 7696448
(4-methylphenyl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753628
ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 793747
(3-morpholin-4-ylsulfonylphenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2103147
(3-morpholin-4-ylsulfonylphenyl)methyl 3,5-diacetamidobenzoate
CID 29358656
furan-2-ylmethyl 3-morpholin-4-ylsulfonylbenzoate
CID 1043465
(2,6-dichlorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate
CID 3881393
(3-morpholin-4-ylsulfonylphenyl)methyl 2-methoxybenzoate
CID 7811749
(3-morpholin-4-ylsulfonylphenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385964
[2-(diethylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 7699367
(3-morpholin-4-ylsulfonylphenyl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 46825462

Frequently Asked Questions

What is the IUPAC name of (3-morpholin-4-ylsulfonylphenyl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
The IUPAC name of (3-morpholin-4-ylsulfonylphenyl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate (CID 42978879) is (3-morpholin-4-ylsulfonylphenyl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate.
What is the SMILES notation for (3-morpholin-4-ylsulfonylphenyl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
The canonical SMILES for (3-morpholin-4-ylsulfonylphenyl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate is CC(C)N(C)S(=O)(=O)c1cccc(C(=O)OCc2cccc(S(=O)(=O)N3CCOCC3)c2)c1.
What is the InChIKey of (3-morpholin-4-ylsulfonylphenyl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
The InChIKey is LCHZTJOZRLFDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O7S2/c1-17(2)23(3)32(26,27)21-9-5-7-19(15-21)22(25)31-16-18-6-4-8-20(14-18)33(28,29)24-10-12-30-13-11-24/h4-9,14-15,17H,10-13,16H2,1-3H3.
What are the key properties of (3-morpholin-4-ylsulfonylphenyl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
(3-morpholin-4-ylsulfonylphenyl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate has a molecular weight of 496.61 g/mol, XLogP of 2.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-morpholin-4-ylsulfonylphenyl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate is sourced from PubChem (CID 42978879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).