N-[(2,5-dimethoxyphenyl)methyl]-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide

C22H25N3O6S — CID 53132757

IUPACN-[(2,5-dimethoxyphenyl)methyl]-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide
SMILESCOc1ccc(OC)c(CNS(=O)(=O)c2ccc3onc(C(=O)N4CCCCC4)c3c2)c1
InChIInChI=1S/C22H25N3O6S/c1-29-16-6-8-19(30-2)15(12-16)14-23-32(27,28)17-7-9-20-18(13-17)21(24-31-20)22(26)25-10-4-3-5-11-25/h6-9,12-13,23H,3-5,10-11,14H2,1-2H3
InChIKeyDATNQPUBMARAON-UHFFFAOYSA-N
MW459.52 g/mol
LogP2.95
Rot. Bonds7

About N-[(2,5-dimethoxyphenyl)methyl]-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide

N-[(2,5-dimethoxyphenyl)methyl]-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide (PubChem CID 53132757) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methyl]-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide
PubChem CID53132757
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC NameN-[(2,5-dimethoxyphenyl)methyl]-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide
SMILESCOc1ccc(OC)c(CNS(=O)(=O)c2ccc3onc(C(=O)N4CCCCC4)c3c2)c1
InChIInChI=1S/C22H25N3O6S/c1-29-16-6-8-19(30-2)15(12-16)14-23-32(27,28)17-7-9-20-18(13-17)21(24-31-20)22(26)25-10-4-3-5-11-25/h6-9,12-13,23H,3-5,10-11,14H2,1-2H3
InChIKeyDATNQPUBMARAON-UHFFFAOYSA-N
XLogP2.95
TPSA110.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,4-dimethoxyphenyl)-3-(pyrrolidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide
CID 53132570
N-(5-chloro-2,4-dimethoxyphenyl)-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide
CID 53132672
N-(4-bromo-3-methylphenyl)-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide
CID 53132723
3-bromo-N-[(2,5-dimethoxyphenyl)methyl]-4-methoxybenzenesulfonamide
CID 31827596
2-(2,5-dimethoxyphenyl)-1-piperidin-1-ylethanone
CID 30147943
N-[(4-fluorophenyl)methyl]-4-methoxy-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 53280909
N-[(2,5-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 31827643
methyl 5-methoxy-1,2-benzoxazole-3-carboxylate
CID 84820117
2-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 30147939
4-methoxy-3-nitro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 55906632
4-butoxy-N-[(2,5-dimethoxyphenyl)methyl]benzenesulfonamide
CID 3684547
N-[(2,5-dimethoxyphenyl)methyl]-2,5-dimethoxybenzenesulfonamide
CID 3678279

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide (CID 53132757) is N-[(2,5-dimethoxyphenyl)methyl]-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methyl]-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide is COc1ccc(OC)c(CNS(=O)(=O)c2ccc3onc(C(=O)N4CCCCC4)c3c2)c1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methyl]-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide?
The InChIKey is DATNQPUBMARAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-29-16-6-8-19(30-2)15(12-16)14-23-32(27,28)17-7-9-20-18(13-17)21(24-31-20)22(26)25-10-4-3-5-11-25/h6-9,12-13,23H,3-5,10-11,14H2,1-2H3.
What are the key properties of N-[(2,5-dimethoxyphenyl)methyl]-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide?
N-[(2,5-dimethoxyphenyl)methyl]-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide has a molecular weight of 459.52 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methyl]-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide is sourced from PubChem (CID 53132757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).