3-bromo-N-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethoxy)benzamide

C22H25BrN2O6S — CID 17131718

IUPAC3-bromo-N-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethoxy)benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(OCC2CCCO2)c(Br)c1
InChIInChI=1S/C22H25BrN2O6S/c23-20-14-16(3-8-21(20)31-15-18-2-1-11-30-18)22(26)24-17-4-6-19(7-5-17)32(27,28)25-9-12-29-13-10-25/h3-8,14,18H,1-2,9-13,15H2,(H,24,26)
InChIKeyWVXPKZHBISVDSM-UHFFFAOYSA-N
MW525.42 g/mol
LogP3.28
Rot. Bonds7

About 3-bromo-N-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethoxy)benzamide

3-bromo-N-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethoxy)benzamide (PubChem CID 17131718) has the molecular formula C22H25BrN2O6S and a molecular weight of 525.42 g/mol. Its IUPAC name is 3-bromo-N-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethoxy)benzamide
PubChem CID17131718
Molecular FormulaC22H25BrN2O6S
Molecular Weight525.42 g/mol
Exact Mass524.06
IUPAC Name3-bromo-N-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethoxy)benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(OCC2CCCO2)c(Br)c1
InChIInChI=1S/C22H25BrN2O6S/c23-20-14-16(3-8-21(20)31-15-18-2-1-11-30-18)22(26)24-17-4-6-19(7-5-17)32(27,28)25-9-12-29-13-10-25/h3-8,14,18H,1-2,9-13,15H2,(H,24,26)
InChIKeyWVXPKZHBISVDSM-UHFFFAOYSA-N
XLogP3.28
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-N-(4-morpholin-4-ylsulfonylphenyl)-4-propoxybenzamide
CID 17342731
3-bromo-N-[4-[4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]phenoxy]phenyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 17131851
3-bromo-4-(oxolan-2-ylmethoxy)-N-phenylbenzamide
CID 17131651
3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propanoylamino)phenyl]benzamide
CID 17204952
3-bromo-N-(3,5-dichlorophenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17131675
3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propylcarbamoyl)phenyl]benzamide
CID 17218870
3-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoic acid
CID 54856098
3-bromo-N-(3-bromophenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17252213
propyl 4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate
CID 17131683
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 42993641
3-bromo-4-ethoxy-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 17073769
3-bromo-N-(4-heptoxyphenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17131804

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethoxy)benzamide?
The IUPAC name of 3-bromo-N-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethoxy)benzamide (CID 17131718) is 3-bromo-N-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethoxy)benzamide.
What is the SMILES notation for 3-bromo-N-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethoxy)benzamide?
The canonical SMILES for 3-bromo-N-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethoxy)benzamide is O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(OCC2CCCO2)c(Br)c1.
What is the InChIKey of 3-bromo-N-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethoxy)benzamide?
The InChIKey is WVXPKZHBISVDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O6S/c23-20-14-16(3-8-21(20)31-15-18-2-1-11-30-18)22(26)24-17-4-6-19(7-5-17)32(27,28)25-9-12-29-13-10-25/h3-8,14,18H,1-2,9-13,15H2,(H,24,26).
What are the key properties of 3-bromo-N-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethoxy)benzamide?
3-bromo-N-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethoxy)benzamide has a molecular weight of 525.42 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethoxy)benzamide is sourced from PubChem (CID 17131718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).