2-[2-[[benzyl(methyl)amino]methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide

C29H28N4O4S — CID 22103582

IUPAC2-[2-[[benzyl(methyl)amino]methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)Cc2ccccc2)c1C
InChIInChI=1S/C29H28N4O4S/c1-20-21(2)31-37-28(20)32-38(34,35)27-12-8-7-11-26(27)25-14-13-23(29-30-15-16-36-29)17-24(25)19-33(3)18-22-9-5-4-6-10-22/h4-17,32H,18-19H2,1-3H3
InChIKeyPXWCMQQOYOQBHY-UHFFFAOYSA-N
MW528.63 g/mol
LogP6.05
Rot. Bonds9

About 2-[2-[[benzyl(methyl)amino]methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide

2-[2-[[benzyl(methyl)amino]methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (PubChem CID 22103582) has the molecular formula C29H28N4O4S and a molecular weight of 528.63 g/mol. Its IUPAC name is 2-[2-[[benzyl(methyl)amino]methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-[2-[[benzyl(methyl)amino]methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
PubChem CID22103582
Molecular FormulaC29H28N4O4S
Molecular Weight528.63 g/mol
Exact Mass528.18
IUPAC Name2-[2-[[benzyl(methyl)amino]methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)Cc2ccccc2)c1C
InChIInChI=1S/C29H28N4O4S/c1-20-21(2)31-37-28(20)32-38(34,35)27-12-8-7-11-26(27)25-14-13-23(29-30-15-16-36-29)17-24(25)19-33(3)18-22-9-5-4-6-10-22/h4-17,32H,18-19H2,1-3H3
InChIKeyPXWCMQQOYOQBHY-UHFFFAOYSA-N
XLogP6.05
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-(1,3-oxazol-2-yl)phenyl]methyl]-N,2,2-trimethylpropanamide
CID 11731054
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-4-(1,3-oxazol-2-yl)phenyl]benzenesulfonamide
CID 22103791
N-[[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-(1,3-oxazol-2-yl)phenyl]methyl]-N-propan-2-ylpropanamide
CID 22103730
N-[[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-(1,3-oxazol-2-yl)phenyl]methyl]-N,2,5-trimethylpyrazole-3-carboxamide
CID 22103781
N-[[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-(1,3-oxazol-2-yl)phenyl]methyl]-3,5-dimethoxy-N-methylbenzamide
CID 22103539
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(3-phenylpyrazol-1-yl)methyl]phenyl]benzenesulfonamide
CID 22103491
N-(3,4-dimethyl-1,2-oxazol-5-yl)-5-(1,3-oxazol-2-yl)-2-phenylbenzenesulfonamide
CID 67593997
3-acetamido-N-[[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-(1,3-oxazol-2-yl)phenyl]methyl]-N,4-dimethylbenzamide
CID 22103627
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(2-hydroxypropan-2-yl)-4-(1,3-oxazol-2-yl)phenyl]benzenesulfonamide
CID 22103640
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(2-propan-2-ylcyclopropyl)methyl]phenyl]benzenesulfonamide
CID 22103494
N-[[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-(1,3-oxazol-2-yl)phenyl]methyl]-N-methyl-1,4-dithiaspiro[4.5]decane-8-carboxamide
CID 22103647
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-(1,3-oxazol-4-yl)phenyl]benzenesulfonamide
CID 22103572

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[benzyl(methyl)amino]methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The IUPAC name of 2-[2-[[benzyl(methyl)amino]methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (CID 22103582) is 2-[2-[[benzyl(methyl)amino]methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 2-[2-[[benzyl(methyl)amino]methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The canonical SMILES for 2-[2-[[benzyl(methyl)amino]methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)Cc2ccccc2)c1C.
What is the InChIKey of 2-[2-[[benzyl(methyl)amino]methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The InChIKey is PXWCMQQOYOQBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4S/c1-20-21(2)31-37-28(20)32-38(34,35)27-12-8-7-11-26(27)25-14-13-23(29-30-15-16-36-29)17-24(25)19-33(3)18-22-9-5-4-6-10-22/h4-17,32H,18-19H2,1-3H3.
What are the key properties of 2-[2-[[benzyl(methyl)amino]methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
2-[2-[[benzyl(methyl)amino]methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide has a molecular weight of 528.63 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[benzyl(methyl)amino]methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 22103582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).