N-(3-bromo-4-methylphenyl)-5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-amine

C18H18BrN3O4S — CID 25349583

IUPACN-(3-bromo-4-methylphenyl)-5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-amine
SMILESCc1ccc(Nc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3o2)cc1Br
InChIInChI=1S/C18H18BrN3O4S/c1-12-2-3-13(10-15(12)19)20-18-21-16-11-14(4-5-17(16)26-18)27(23,24)22-6-8-25-9-7-22/h2-5,10-11H,6-9H2,1H3,(H,20,21)
InChIKeyMKLBHRNQPNZZSW-UHFFFAOYSA-N
MW452.33 g/mol
LogP3.66
Rot. Bonds4

About N-(3-bromo-4-methylphenyl)-5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-amine

N-(3-bromo-4-methylphenyl)-5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-amine (PubChem CID 25349583) has the molecular formula C18H18BrN3O4S and a molecular weight of 452.33 g/mol. Its IUPAC name is N-(3-bromo-4-methylphenyl)-5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-(3-bromo-4-methylphenyl)-5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-amine
PubChem CID25349583
Molecular FormulaC18H18BrN3O4S
Molecular Weight452.33 g/mol
Exact Mass451.02
IUPAC NameN-(3-bromo-4-methylphenyl)-5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-amine
SMILESCc1ccc(Nc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3o2)cc1Br
InChIInChI=1S/C18H18BrN3O4S/c1-12-2-3-13(10-15(12)19)20-18-21-16-11-14(4-5-17(16)26-18)27(23,24)22-6-8-25-9-7-22/h2-5,10-11H,6-9H2,1H3,(H,20,21)
InChIKeyMKLBHRNQPNZZSW-UHFFFAOYSA-N
XLogP3.66
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.33
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-piperidin-1-ylsulfonyl-N-[4-(pyridin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-amine
CID 2128630
2-methyl-5-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole
CID 110760491
N-(2-methoxyphenyl)-2-(4-piperidin-1-ylsulfonylanilino)-1,3-benzoxazole-5-sulfonamide
CID 2428628
2-bromo-5-morpholin-4-ylsulfonylaniline
CID 115328547
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 23797203
N-(3,4-dimethylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide
CID 2837328
N-(4-bromo-3-methylphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 2710113
2-methyl-5-morpholin-4-ylsulfonyl-N-pyridin-4-ylbenzamide
CID 25162643
2-bromo-4-morpholin-4-ylsulfonylaniline
CID 54850283
(3S)-3-[(5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]oxolan-2-one
CID 41094226
(2R)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide
CID 31922526
(2-methyl-5-morpholin-4-ylsulfonylphenoxy)boronic acid
CID 142772199

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methylphenyl)-5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-amine?
The IUPAC name of N-(3-bromo-4-methylphenyl)-5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-amine (CID 25349583) is N-(3-bromo-4-methylphenyl)-5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-(3-bromo-4-methylphenyl)-5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-amine?
The canonical SMILES for N-(3-bromo-4-methylphenyl)-5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-amine is Cc1ccc(Nc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3o2)cc1Br.
What is the InChIKey of N-(3-bromo-4-methylphenyl)-5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-amine?
The InChIKey is MKLBHRNQPNZZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O4S/c1-12-2-3-13(10-15(12)19)20-18-21-16-11-14(4-5-17(16)26-18)27(23,24)22-6-8-25-9-7-22/h2-5,10-11H,6-9H2,1H3,(H,20,21).
What are the key properties of N-(3-bromo-4-methylphenyl)-5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-amine?
N-(3-bromo-4-methylphenyl)-5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-amine has a molecular weight of 452.33 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methylphenyl)-5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-amine is sourced from PubChem (CID 25349583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).