[2-(benzotriazol-2-yl)-4-methylphenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate

C25H24N4O5S — CID 1127079

IUPAC[2-(benzotriazol-2-yl)-4-methylphenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(OC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C25H24N4O5S/c1-17-7-10-23(22(15-17)29-26-20-5-3-4-6-21(20)27-29)34-25(30)19-9-8-18(2)24(16-19)35(31,32)28-11-13-33-14-12-28/h3-10,15-16H,11-14H2,1-2H3
InChIKeyHQYOPJFKNDIYGM-UHFFFAOYSA-N
MW492.56 g/mol
LogP3.28
Rot. Bonds5

About [2-(benzotriazol-2-yl)-4-methylphenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate

[2-(benzotriazol-2-yl)-4-methylphenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 1127079) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-4-methylphenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4-methylphenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
PubChem CID1127079
Molecular FormulaC25H24N4O5S
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC Name[2-(benzotriazol-2-yl)-4-methylphenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(OC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C25H24N4O5S/c1-17-7-10-23(22(15-17)29-26-20-5-3-4-6-21(20)27-29)34-25(30)19-9-8-18(2)24(16-19)35(31,32)28-11-13-33-14-12-28/h3-10,15-16H,11-14H2,1-2H3
InChIKeyHQYOPJFKNDIYGM-UHFFFAOYSA-N
XLogP3.28
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-pyrrolidin-1-ylsulfonylbenzoate
CID 1117961
naphthalen-2-yl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 2677401
dibenzofuran-2-yl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 2591832
(2-chloro-5-methylphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2673628
[3-[(4-methylbenzoyl)amino]phenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 1040430
(2-chloro-5-methylphenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2673663
[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16624854
4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 3668064
N-(2,5-dimethylphenyl)-N-ethyl-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 55592874
(2-methoxyphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 8778499
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 8762046
(2-methoxy-2-oxoethyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16568664

Frequently Asked Questions

What is the IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate (CID 1127079) is [2-(benzotriazol-2-yl)-4-methylphenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4-methylphenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4-methylphenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate is Cc1ccc(OC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of [2-(benzotriazol-2-yl)-4-methylphenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is HQYOPJFKNDIYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-17-7-10-23(22(15-17)29-26-20-5-3-4-6-21(20)27-29)34-25(30)19-9-8-18(2)24(16-19)35(31,32)28-11-13-33-14-12-28/h3-10,15-16H,11-14H2,1-2H3.
What are the key properties of [2-(benzotriazol-2-yl)-4-methylphenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
[2-(benzotriazol-2-yl)-4-methylphenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 492.56 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzotriazol-2-yl)-4-methylphenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 1127079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).