N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methoxy-2-[4-(2-methylpropyl)phenyl]benzenesulfonamide

C22H26N2O4S — CID 10549727

IUPACN-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methoxy-2-[4-(2-methylpropyl)phenyl]benzenesulfonamide
SMILESCOc1cccc(S(=O)(=O)Nc2onc(C)c2C)c1-c1ccc(CC(C)C)cc1
InChIInChI=1S/C22H26N2O4S/c1-14(2)13-17-9-11-18(12-10-17)21-19(27-5)7-6-8-20(21)29(25,26)24-22-15(3)16(4)23-28-22/h6-12,14,24H,13H2,1-5H3
InChIKeyWMSWZMPVHFODLW-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.97
Rot. Bonds7

About N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methoxy-2-[4-(2-methylpropyl)phenyl]benzenesulfonamide

N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methoxy-2-[4-(2-methylpropyl)phenyl]benzenesulfonamide (PubChem CID 10549727) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methoxy-2-[4-(2-methylpropyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methoxy-2-[4-(2-methylpropyl)phenyl]benzenesulfonamide
PubChem CID10549727
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methoxy-2-[4-(2-methylpropyl)phenyl]benzenesulfonamide
SMILESCOc1cccc(S(=O)(=O)Nc2onc(C)c2C)c1-c1ccc(CC(C)C)cc1
InChIInChI=1S/C22H26N2O4S/c1-14(2)13-17-9-11-18(12-10-17)21-19(27-5)7-6-8-20(21)29(25,26)24-22-15(3)16(4)23-28-22/h6-12,14,24H,13H2,1-5H3
InChIKeyWMSWZMPVHFODLW-UHFFFAOYSA-N
XLogP4.97
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-phenylbenzenesulfonamide
CID 9840391
2''-Hydroxymethyl-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide
CID 9950670
4-Hydroxy-4''-isobutyl-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide
CID 10501166
2''-Hydroxymethyl-4''-isobutyl-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide
CID 10501931
4''-Methyl-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide
CID 10521258
4''-Isobutoxy-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide
CID 10525034
4''-(3-Methyl-butyl)-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide
CID 10548904
4''-Propyl-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide
CID 10595347
4''-Isobutyl-2''-methoxy-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide
CID 10597897
4''-Isopropoxy-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide
CID 10620185
3''-Isobutyl-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide
CID 10643748
2''-Hydroxy-4''-isobutyl-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide
CID 10668703

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methoxy-2-[4-(2-methylpropyl)phenyl]benzenesulfonamide?
The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methoxy-2-[4-(2-methylpropyl)phenyl]benzenesulfonamide (CID 10549727) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methoxy-2-[4-(2-methylpropyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methoxy-2-[4-(2-methylpropyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methoxy-2-[4-(2-methylpropyl)phenyl]benzenesulfonamide is COc1cccc(S(=O)(=O)Nc2onc(C)c2C)c1-c1ccc(CC(C)C)cc1.
What is the InChIKey of N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methoxy-2-[4-(2-methylpropyl)phenyl]benzenesulfonamide?
The InChIKey is WMSWZMPVHFODLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-14(2)13-17-9-11-18(12-10-17)21-19(27-5)7-6-8-20(21)29(25,26)24-22-15(3)16(4)23-28-22/h6-12,14,24H,13H2,1-5H3.
What are the key properties of N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methoxy-2-[4-(2-methylpropyl)phenyl]benzenesulfonamide?
N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methoxy-2-[4-(2-methylpropyl)phenyl]benzenesulfonamide has a molecular weight of 414.53 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methoxy-2-[4-(2-methylpropyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 10549727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).